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enviPy-bayer/static/js/ketcher2/ketcher.js
Tim Lorsbach ded50edaa2 Current Dev State
2025-06-23 20:13:54 +02:00

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/****************************************************************************
* Copyright 2017 EPAM Systems
*
* Licensed under the Apache License, Version 2.0 (the "License");
* you may not use this file except in compliance with the License.
* You may obtain a copy of the License at
*
* http://www.apache.org/licenses/LICENSE-2.0
*
* Unless required by applicable law or agreed to in writing, software
* distributed under the License is distributed on an "AS IS" BASIS,
* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
* See the License for the specific language governing permissions and
* limitations under the License.
***************************************************************************/
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i=n.propertyName||"instance",a=o.resolve(n.base||"/",e.id||"");if(r||(r=new c(e,n,i,a,Object.create(this.schemas)),r.schemas[a]||(r.schemas[a]=e)),e){var s=this.validateSchema(t,e,n,r);if(!s)throw new Error("Result undefined");return s}throw new u("no schema specified",e)},l.prototype.validateSchema=function(t,e,n,o){var l=new s(t,e,n,o);if(!e)throw new Error("schema is undefined");if(e.extends)if(e.extends instanceof Array){var f={schema:e,ctx:o};e.extends.forEach(this.schemaTraverser.bind(this,f)),e=f.schema,f.schema=null,f.ctx=null,f=null}else e=a.deepMerge(e,this.superResolve(e.extends,o));var p;if(p=r(e)){var d=this.resolve(e,p,o),h=new c(d.subschema,n,o.propertyPath,d.switchSchema,o.schemas);return this.validateSchema(t,d.subschema,n,h)}var m=n&&n.skipAttributes||[];for(var g in e)if(!i.ignoreProperties[g]&&m.indexOf(g)<0){var v=null,b=this.attributes[g];if(b)v=b.call(this,t,e,n,o);else if(!1===n.allowUnknownAttributes)throw new u("Unsupported attribute: 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o=t("./_hashClear"),i=t("./_hashDelete"),a=t("./_hashGet"),s=t("./_hashHas"),u=t("./_hashSet");r.prototype.clear=o,r.prototype.delete=i,r.prototype.get=a,r.prototype.has=s,r.prototype.set=u,e.exports=r},{"./_hashClear":334,"./_hashDelete":335,"./_hashGet":336,"./_hashHas":337,"./_hashSet":338}],202:[function(t,e,n){function r(t){this.__wrapped__=t,this.__actions__=[],this.__dir__=1,this.__filtered__=!1,this.__iteratees__=[],this.__takeCount__=a,this.__views__=[]}var o=t("./_baseCreate"),i=t("./_baseLodash"),a=4294967295;r.prototype=o(i.prototype),r.prototype.constructor=r,e.exports=r},{"./_baseCreate":234,"./_baseLodash":256}],203:[function(t,e,n){function r(t){var e=-1,n=null==t?0:t.length;for(this.clear();++e<n;){var r=t[e];this.set(r[0],r[1])}}var 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;var l=v(i.fieldValue).replace(/\n*$/,"");return l.split("\n").forEach(function(t){for(;t.length>69;)s.push("M SCD "+o+" "+t.slice(0,69)),t=t.slice(69);s.push("M SED "+o+" "+t)}),s.join("\n")}function h(t,e,n,r,o){var i=(n[t.id]+"").padStart(3),a=[];return a=a.concat(m("SAL",i,t.atoms,r)),a=a.concat(m("SBL",i,t.bonds,o)),a=a.concat(g(e,t,i)),a.join("\n")}function m(t,e,n,r){if(!n)return[];for(var o=[],i=0;i<Math.floor((n.length+14)/15);++i){for(var a=Math.min(n.length-15*i,15),s="M "+t+" "+e+" "+S.paddedNum(a,2),u=0;u<a;++u)s+=" "+S.paddedNum(r[n[15*i+u]],3);o.push(s)}return o}function g(t,e,n){var r=[],o=[],i=y.fromList(e.atoms);w.SGroup.getCrossBonds(r,o,t,i),w.SGroup.bracketPos(e,t,o);for(var a=e.bracketBox,s=e.bracketDir,u=s.rotateSC(1,0),c=w.SGroup.getBracketParameters(t,o,i,a,s,u),l=[],f=0;f<c.length;++f){for(var p=c[f],d=p.c.addScaled(p.n,-.5*p.h).yComplement(),h=p.c.addScaled(p.n,.5*p.h).yComplement(),m="M SDI "+n+S.paddedNum(4,3),g=[d.x,d.y,h.x,h.y],v=0;v<g.length;++v)m+=S.paddedNum(g[v],10,4);l.push(m)}return l}function v(t){return t.replace(j,"\n")}function b(t,e,n){for(var r=[],o=0,i=0;o<e.length;++o)r.push(t.slice(i,i+e[o])),n&&i++,i+=e[o];return r}var y=t("../../util/set"),_=t("./v2000"),x=t("./v3000"),w=t("./../struct/index"),S=t("./utils"),O=!0,A={MUL:w.SGroup.prepareMulForSaving,SRU:a,SUP:s,DAT:c,GEN:u},E={MUL:l,SRU:f,SUP:p,DAT:d,GEN:h},j=/\r\n|[\n\r]/g;e.exports={parseCTab:o,parseMol:r,parseRxn:i,prepareForSaving:A,saveToMolfile:E}},{"../../util/set":656,"./../struct/index":533,"./utils":522,"./v2000":523,"./v3000":524}],519:[function(t,e,n){"use strict";function r(t,e){var n=new o,r=t.split(/\r\n|[\n\r]/g);try{return n.parseCTFile(r)}catch(t){if(e.badHeaderRecover){try{return n.parseCTFile(r.slice(1))}catch(t){}try{return n.parseCTFile([""].concat(r))}catch(t){}}throw t}}var o=t("./molfile");e.exports={stringify:function(t,e){var n=e||{};return new o(n.v3000).saveMolecule(t,n.ignoreErrors,n.noRgroups,n.preserveIndigoDesc)},parse:function(t,e){return r(t,e||{})}}},{"./molfile":520}],520:[function(t,e,n){"use strict";function r(t){this.molecule=null,this.molfile=null,this.v3000=t||!1}var o=t("./../element"),i=t("./common"),a=t("./utils");r.prototype.parseCTFile=function(t){var e=null;return e=0==t[0].search("\\$RXN")?i.parseRxn(t):i.parseMol(t),e.initHalfBonds(),e.initNeighbors(),e.markFragments(),e},r.prototype.prepareSGroups=function(t,e){var n=this.molecule,r=[],o=0;if(this.molecule.sGroupForest.getSGroupsBFS().reverse().forEach(function(a){var s=n.sgroups.get(a),u=!1;try{i.prepareForSaving[s.type](s,n)}catch(e){if(!t||"number"!=typeof e.id)throw e;u=!0}(u||!e&&/^INDIGO_.+_DESC$/i.test(s.data.fieldName))&&(o+=u,r.push(s.id))},this),o)throw new Error("WARNING: "+o+" invalid S-groups were detected. They will be omitted.");for(var a=0;a<r.length;++a)n.sGroupDelete(r[a]);return n},r.prototype.getCTab=function(t,e){return this.molecule=t.clone(),this.molfile="",this.writeCTab2000(e),this.molfile},r.prototype.saveMolecule=function(t,e,n,o){if(this.reaction=t.rxnArrows.count()>0,t.rxnArrows.count()>1)throw new Error("Reaction may not contain more than one arrow");if(this.molfile=""+t.name,this.reaction){if(t.rgroups.count()>0)throw new Error("Unable to save the structure - reactions with r-groups are not supported at the moment");var i=t.getComponents(),s=i.reactants,u=i.products,c=s.concat(u);this.molfile="$RXN\n\n\n\n"+a.paddedNum(s.length,3)+a.paddedNum(u.length,3)+a.paddedNum(0,3)+"\n";for(var l=0;l<c.length;++l){var f=new r(!1),p=t.clone(c[l],null,!0),d=f.saveMolecule(p,!1,!0);this.molfile+="$MOL\n"+d}return this.molfile}if(t.rgroups.count()>0){if(!n){var h=new r(!1).getCTab(t.getScaffold(),t.rgroups);return this.molfile="$MDL REV 1\n$MOL\n$HDR\n\n\n\n$END HDR\n",this.molfile+="$CTAB\n"+h+"$END CTAB\n",t.rgroups.each(function(e,n){this.molfile+="$RGP\n",this.writePaddedNumber(e,3),this.molfile+="\n",n.frags.each(function(e,n){var o=new r(!1).getCTab(t.getFragment(n));this.molfile+="$CTAB\n"+o+"$END CTAB\n"},this),this.molfile+="$END RGP\n"},this),this.molfile+="$END MOL\n",this.molfile}t=t.getScaffold()}return this.molecule=t.clone(),this.prepareSGroups(e,o),this.writeHeader(),this.writeCTab2000(),this.molfile},r.prototype.writeHeader=function(){var t=new Date;this.writeCR(),this.writeWhiteSpace(2),this.write("Ketcher"),this.writeWhiteSpace(),this.writeCR((t.getMonth()+1+"").padStart(2)+(t.getDate()+"").padStart(2)+(t.getFullYear()%100+"").padStart(2)+(t.getHours()+"").padStart(2)+(t.getMinutes()+"").padStart(2)+"2D 1 1.00000 0.00000 0"),this.writeCR()},r.prototype.write=function(t){this.molfile+=t},r.prototype.writeCR=function(t){0==arguments.length&&(t=""),this.molfile+=t+"\n"},r.prototype.writeWhiteSpace=function(t){0==arguments.length&&(t=1),this.write(" ".repeat(Math.max(t,0)))},r.prototype.writePadded=function(t,e){this.write(t),this.writeWhiteSpace(e-t.length)},r.prototype.writePaddedNumber=function(t,e){var n=(t-0).toString();this.writeWhiteSpace(e-n.length),this.write(n)},r.prototype.writePaddedFloat=function(t,e,n){this.write(a.paddedNum(t,e,n))},r.prototype.writeCTab2000Header=function(){this.writePaddedNumber(this.molecule.atoms.count(),3),this.writePaddedNumber(this.molecule.bonds.count(),3),this.writePaddedNumber(0,3),this.writeWhiteSpace(3),this.writePaddedNumber(this.molecule.isChiral?1:0,3),this.writePaddedNumber(0,3),this.writeWhiteSpace(12),this.writePaddedNumber(999,3),this.writeCR(" V2000")},r.prototype.writeCTab2000=function(t){function e(t,e){for(;e.length>0;){for(var n=[];e.length>0&&n.length<8;)n.push(e[0]),e.splice(0,1);this.write(t),this.writePaddedNumber(n.length,3),n.forEach(function(t){this.writeWhiteSpace(),this.writePaddedNumber(this.mapping[t[0]],3),this.writeWhiteSpace(),this.writePaddedNumber(t[1],3)},this),this.writeCR()}}this.writeCTab2000Header(),this.mapping={};var n=1,r=[],s=[];for(this.molecule.atoms.each(function(t,e){this.writePaddedFloat(e.pp.x,10,4),this.writePaddedFloat(-e.pp.y,10,4),this.writePaddedFloat(e.pp.z,10,4),this.writeWhiteSpace();var i=e.label;null!=e.atomList?(i="L",r.push(t)):e.pseudo?e.pseudo.length>3&&(i="A",s.push({id:t,value:"'"+e.pseudo+"'"})):e.alias?s.push({id:t,value:e.alias}):o.map[i]||-1!=["A","Q","X","*","R#"].indexOf(i)||(i="C",s.push({id:t,value:e.label})),this.writePadded(i,3),this.writePaddedNumber(0,2),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===e.hCount&&(e.hCount=0),this.writePaddedNumber(e.hCount,3),void 0===e.stereoCare&&(e.stereoCare=0),this.writePaddedNumber(e.stereoCare,3),this.writePaddedNumber(e.explicitValence<0?0:0==e.explicitValence?15:e.explicitValence,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),this.writePaddedNumber(0,3),void 0===e.aam&&(e.aam=0),this.writePaddedNumber(e.aam,3),void 0===e.invRet&&(e.invRet=0),this.writePaddedNumber(e.invRet,3),void 0===e.exactChangeFlag&&(e.exactChangeFlag=0),this.writePaddedNumber(e.exactChangeFlag,3),this.writeCR(),this.mapping[t]=n,n++},this),this.bondMapping={},n=1,this.molecule.bonds.each(function(t,e){this.bondMapping[t]=n++,this.writePaddedNumber(this.mapping[e.begin],3),this.writePaddedNumber(this.mapping[e.end],3),this.writePaddedNumber(e.type,3),void 0===e.stereo&&(e.stereo=0),this.writePaddedNumber(e.stereo,3),this.writePadded(e.xxx,3),void 0===e.topology&&(e.topology=0),this.writePaddedNumber(e.topology,3),void 0===e.reactingCenterStatus&&(e.reactingCenterStatus=0),this.writePaddedNumber(e.reactingCenterStatus,3),this.writeCR()},this);s.length>0;)this.write("A "),this.writePaddedNumber(s[0].id+1,3),this.writeCR(),this.writeCR(s[0].value),s.splice(0,1);var u=[],c=[],l=[],f=[],p=[],d=[],h=[],m=[],g=[];this.molecule.atoms.each(function(t,e){if(0!=e.charge&&u.push([t,e.charge]),0!=e.isotope&&c.push([t,e.isotope]),0!=e.radical&&l.push([t,e.radical]),null!=e.rglabel&&"R#"==e.label)for(var n=0;n<32;n++)e.rglabel&1<<n&&f.push([t,n+1]);null!=e.attpnt&&d.push([t,e.attpnt]),0!=e.ringBondCount&&h.push([t,e.ringBondCount]),0!=e.substitutionCount&&g.push([t,e.substitutionCount]),0!=e.unsaturatedAtom&&m.push([t,e.unsaturatedAtom])}),t&&t.each(function(t,e){if(e.resth||e.ifthen>0||e.range.length>0){var n=" 1 "+a.paddedNum(t,3)+" "+a.paddedNum(e.ifthen,3)+" "+a.paddedNum(e.resth?1:0,3)+" "+e.range;p.push(n)}}),e.call(this,"M CHG",u),e.call(this,"M ISO",c),e.call(this,"M RAD",l),e.call(this,"M RGP",f);for(var v=0;v<p.length;++v)this.write("M LOG"+p[v]+"\n");if(e.call(this,"M APO",d),e.call(this,"M RBC",h),e.call(this,"M SUB",g),e.call(this,"M UNS",m),r.length>0)for(v=0;v<r.length;++v){var b=r[v],y=this.molecule.atoms.get(b).atomList;this.write("M ALS"),this.writePaddedNumber(b+1,4),this.writePaddedNumber(y.ids.length,3),this.writeWhiteSpace(),this.write(y.notList?"T":"F");for(var _=y.labelList(),x=0;x<_.length;++x)this.writeWhiteSpace(),this.writePadded(_[x],3);this.writeCR()}var w={},S=1,O={};this.molecule.sGroupForest.getSGroupsBFS().forEach(function(t){O[S]=t,w[t]=S++},this);for(var A=1;A<S;++A){var E=O[A],j=this.molecule.sgroups.get(E);this.write("M STY"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(A,3),this.writeWhiteSpace(1),this.writePadded(j.type,3),this.writeCR(),this.write("M SLB"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(A,3),this.writeWhiteSpace(1),this.writePaddedNumber(A,3),this.writeCR();var P=this.molecule.sGroupForest.parent.get(E);if(P>=0&&(this.write("M SPL"),this.writePaddedNumber(1,3),this.writeWhiteSpace(1),this.writePaddedNumber(A,3),this.writeWhiteSpace(1),this.writePaddedNumber(w[P],3),this.writeCR()),"SRU"==j.type&&j.data.connectivity){var T="";T+=" ",T+=A.toString().padStart(3),T+=" ",T+=(j.data.connectivity||"").padEnd(3),this.write("M SCN"),this.writePaddedNumber(1,3),this.write(T.toUpperCase()),this.writeCR()}"SRU"==j.type&&(this.write("M SMT "),this.writePaddedNumber(A,3),this.writeWhiteSpace(),this.write(j.data.subscript||"n"),this.writeCR()),this.writeCR(i.saveToMolfile[j.type](j,this.molecule,w,this.mapping,this.bondMapping))}this.writeCR("M END")},e.exports=r},{"./../element":516,"./common":518,"./utils":522}],521:[function(t,e,n){"use strict";function r(t,e){for(var n={},r=P.partitionLineFixed(t,3,!0),o=P.parseDecimalInt(r[0]),i=0;i<o;++i)n[P.parseDecimalInt(r[2*i+1])-1]=e?r[2*i+2].trim():P.parseDecimalInt(r[2*i+2]);return n}function o(t,e){for(var n=[],r=P.partitionLineFixed(t,3,!0),o=P.parseDecimalInt(r[0]),i=0;i<o;++i)n.push([P.parseDecimalInt(r[2*i+1])-1,e?r[2*i+2].trim():P.parseDecimalInt(r[2*i+2])]);return n}function i(t,e,n){t.data.mul=t.data.subscript-0;var r={};t.atoms=j.SGroup.filterAtoms(t.atoms,n),t.patoms=j.SGroup.filterAtoms(t.patoms,n);for(var o=1;o<t.data.mul;++o)for(var i=0;i<t.patoms.length;++i){var a=t.atoms[o*t.patoms.length+i];if(!(a<0)){if(t.patoms[i]<0)throw new Error("parent atom missing");r[a]=t.patoms[i]}}t.patoms=j.SGroup.removeNegative(t.patoms);var s=O(t.patoms),u=[];e.bonds.each(function(t,e){var n=e.begin in r,o=e.end in r;n&&o||n&&e.end in s||o&&e.begin in s?u.push(t):n?e.begin=r[e.begin]:o&&(e.end=r[e.end])},t);for(var c=0;c<u.length;++c)e.bonds.remove(u[c]);for(var l in r)e.atoms.remove(l),n[l]=-1;t.atoms=t.patoms,t.patoms=null}function a(t){t.data.connectivity=(t.data.connectivity||"EU").trim().toLowerCase()}function s(t){t.data.name=(t.data.subscript||"").trim(),t.data.subscript=""}function u(t,e,n){}function c(t,e){t.data.absolute||(t.pp=t.pp.add(j.SGroup.getMassCentre(e,t.atoms)))}function l(t,e,n){var r={MUL:i,SRU:a,SUP:s,DAT:c,GEN:u};e.id=t.sgroups.add(e),r[e.type](e,t,n);for(var o=0;o<e.atoms.length;++o)t.atoms.has(e.atoms[o])&&A.add(t.atoms.get(e.atoms[o]).sgs,e.id);return"DAT"==e.type?t.sGroupForest.insert(e.id,-1,[]):t.sGroupForest.insert(e.id),e.id}function f(t,e){var n=r(e,!0);for(var o in n){var i=n[o];if(!(i in j.SGroup.TYPES))throw new Error("Unsupported S-group type");var a=new j.SGroup(i);a.number=o,t[o]=a}}function p(t,e,n,o,i){var a=r(n,!o);for(var s in a)(i?t[s]:t[s].data)[e]=a[s]}function d(t,e,n,r){var o=P.parseDecimalInt(n.slice(1,4))-1,i=P.parseDecimalInt(n.slice(4,8)),a=w(P.partitionLineFixed(n.slice(8),3,!0));if(a.length!=i)throw new Error("File format invalid");r&&(a=a.map(function(t){return t+r})),t[o][e]=t[o][e].concat(a)}function h(t,e){t.data.fieldName=e}function m(t,e){t.data.query=e}function g(t,e){t.data.queryOp=e}function v(t,e){var n=P.partitionLine(e,[4,31,2,20,2,3],!1),r=P.parseDecimalInt(n[0])-1,o=n[1].trim(),i=n[2].trim(),a=n[3].trim(),s=n[4].trim(),u=n[5].trim(),c=t[r];c.data.fieldType=i,c.data.fieldName=o,c.data.units=a,c.data.query=s,c.data.queryOp=u}function b(t,e){var n=P.partitionLine(e,[10,10,4,1,1,1,3,3,3,3,2,3,2],!1),r=parseFloat(n[0]),o=parseFloat(n[1]),i="A"==n[3].trim(),a="A"==n[4].trim(),s="U"==n[5].trim(),u=n[7].trim();u="ALL"==u?-1:P.parseDecimalInt(u);var c=n[10].trim(),l=P.parseDecimalInt(n[11].trim());t.pp=new E(r,-o),t.data.attached=i,t.data.absolute=a,t.data.showUnits=s,t.data.nCharsToDisplay=u,t.data.tagChar=c,t.data.daspPos=l}function y(t,e){b(t[P.parseDecimalInt(e.substr(0,4))-1],e.substr(5))}function _(t,e,n){t.data.fieldValue=(t.data.fieldValue||"")+e,n&&(t.data.fieldValue=S(t.data.fieldValue),t.data.fieldValue.startsWith('"')&&t.data.fieldValue.endsWith('"')&&(t.data.fieldValue=t.data.fieldValue.substr(1,t.data.fieldValue.length-2)))}function x(t,e,n){var r=P.parseDecimalInt(e.substr(0,5))-1,o=e.substr(5);_(t[r],o,n)}function w(t){for(var e=[],n=0;n<t.length;++n)e[n]=P.parseDecimalInt(t[n]);return e}function S(t){return t.replace(/\s+$/,"")}function O(t){for(var e={},n=0;n<t.length;++n)e[t[n]]=t[n];return e}var A=t("../../util/set"),E=t("../../util/vec2"),j=t("./../struct/index"),P=t("./utils");e.exports={readKeyValuePairs:r,readKeyMultiValuePairs:o,loadSGroup:l,initSGroup:f,applySGroupProp:p,applySGroupArrayProp:d,applyDataSGroupName:h,applyDataSGroupQuery:m,applyDataSGroupQueryOp:g,applyDataSGroupDesc:v,applyDataSGroupInfo:b,applyDataSGroupData:_,applyDataSGroupInfoLine:y,applyDataSGroupDataLine:x}},{"../../util/set":656,"../../util/vec2":657,"./../struct/index":533,"./utils":522}],522:[function(t,e,n){"use strict";function r(t,e,n){var r=t.toFixed(n||0).replace(",",".");if(r.length>e)throw new Error("number does not fit");return r.padStart(e)}function o(t){var e=parseInt(t,10);return isNaN(e)?0:e}function i(t,e,n){for(var r=[],o=0,i=0;o<e.length;++o)r.push(t.slice(i,i+e[o])),n&&i++,i+=e[o];return r}function a(t,e,n){for(var r=[],o=0;o<t.length;o+=e)r.push(t.slice(o,o+e)),n&&o++;return r}function s(t,e,n){function r(t,e,n,r,o){var i=new u(r-n.min.x,o?1-n.min.y:-(n.min.y+n.max.y)/2);return e.atoms.each(function(t,e){e.pp.add_(i)}),e.sgroups.each(function(t,e){e.pp&&e.pp.add_(i)}),n.min.add_(i),n.max.add_(i),e.mergeInto(t),n.max.x-n.min.x}var o,i=new c,a=[],s=[],l=[],h=[],m=[],g=[],v={cnt:0,totalLength:0};for(o=0;o<t.length;++o){var b=t[o],y=b.getBondLengthData();v.cnt+=y.cnt,v.totalLength+=y.totalLength}if(d){var _=1/(0==v.cnt?1:v.totalLength/v.cnt);for(o=0;o<t.length;++o)b=t[o],b.scale(_)}for(o=0;o<t.length;++o){b=t[o];var x=b.getCoordBoundingBoxObj();if(x){var w=o<e?f.REACTANT:o<e+n?f.PRODUCT:f.AGENT;w==f.REACTANT?(a.push(x),h.push(b)):w==f.AGENT?(s.push(x),m.push(b)):w==f.PRODUCT&&(l.push(x),g.push(b)),b.atoms.each(function(t,e){e.rxnFragmentType=w})}}if(p){var S=0;for(o=0;o<h.length;++o)S+=r(i,h[o],a[o],S,!1)+2;for(S+=2,o=0;o<m.length;++o)S+=r(i,m[o],s[o],S,!0)+2;for(S+=2,o=0;o<g.length;++o)S+=r(i,g[o],l[o],S,!1)+2}else{for(o=0;o<h.length;++o)h[o].mergeInto(i);for(o=0;o<m.length;++o)m[o].mergeInto(i);for(o=0;o<g.length;++o)g[o].mergeInto(i)}var O,A,E,j,P=null,T=null;for(o=0;o<a.length-1;++o)O=a[o],A=a[o+1],E=(O.max.x+A.min.x)/2,j=(O.max.y+O.min.y+A.max.y+A.min.y)/4,i.rxnPluses.add(new c.RxnPlus({pp:new u(E,j)}));for(o=0;o<a.length;++o)0==o?(P={},P.max=new u(a[o].max),P.min=new u(a[o].min)):(P.max=u.max(P.max,a[o].max),P.min=u.min(P.min,a[o].min));for(o=0;o<l.length-1;++o)O=l[o],A=l[o+1],E=(O.max.x+A.min.x)/2,j=(O.max.y+O.min.y+A.max.y+A.min.y)/4,i.rxnPluses.add(new c.RxnPlus({pp:new u(E,j)}));for(o=0;o<l.length;++o)0==o?(T={},T.max=new u(l[o].max),T.min=new u(l[o].min)):(T.max=u.max(T.max,l[o].max),T.min=u.min(T.min,l[o].min));if(O=P,A=T,O||A){var C=O?new u(O.max.x,(O.max.y+O.min.y)/2):null,R=A?new u(A.min.x,(A.max.y+A.min.y)/2):null;C||(C=new u(R.x-3,R.y)),R||(R=new u(C.x+3,C.y)),i.rxnArrows.add(new c.RxnArrow({pp:u.lc2(C,.5,R,.5)}))}else i.rxnArrows.add(new c.RxnArrow({pp:new u(0,0)}));return i.isReaction=!0,i}var u=t("../../util/vec2"),c=t("./../struct/index"),l={bondTypeMap:{1:c.Bond.PATTERN.TYPE.SINGLE,2:c.Bond.PATTERN.TYPE.DOUBLE,3:c.Bond.PATTERN.TYPE.TRIPLE,4:c.Bond.PATTERN.TYPE.AROMATIC,5:c.Bond.PATTERN.TYPE.SINGLE_OR_DOUBLE,6:c.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC,7:c.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC,8:c.Bond.PATTERN.TYPE.ANY},bondStereoMap:{0:c.Bond.PATTERN.STEREO.NONE,1:c.Bond.PATTERN.STEREO.UP,4:c.Bond.PATTERN.STEREO.EITHER,6:c.Bond.PATTERN.STEREO.DOWN,3:c.Bond.PATTERN.STEREO.CIS_TRANS},v30bondStereoMap:{0:c.Bond.PATTERN.STEREO.NONE,1:c.Bond.PATTERN.STEREO.UP,2:c.Bond.PATTERN.STEREO.EITHER,3:c.Bond.PATTERN.STEREO.DOWN},bondTopologyMap:{0:c.Bond.PATTERN.TOPOLOGY.EITHER,1:c.Bond.PATTERN.TOPOLOGY.RING,2:c.Bond.PATTERN.TOPOLOGY.CHAIN},countsLinePartition:[3,3,3,3,3,3,3,3,3,3,3,6],atomLinePartition:[10,10,10,1,3,2,3,3,3,3,3,3,3,3,3,3,3],bondLinePartition:[3,3,3,3,3,3,3],atomListHeaderPartition:[3,1,1,4,1,1],atomListHeaderLength:11,atomListHeaderItemLength:4,chargeMap:[0,3,2,1,0,-1,-2,-3],valenceMap:[void 0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,0],implicitHydrogenMap:[void 0,0,1,2,3,4],v30atomPropMap:{CHG:"charge",RAD:"radical",MASS:"isotope",VAL:"explicitValence",HCOUNT:"hCount",INVRET:"invRet",SUBST:"substitutionCount",UNSAT:"unsaturatedAtom",RBCNT:"ringBondCount"},rxnItemsPartition:[3,3,3]},f={NONE:0,REACTANT:1,PRODUCT:2,AGENT:3},p=!0,d=!0;e.exports={fmtInfo:l,paddedNum:r,parseDecimalInt:o,partitionLine:i,partitionLineFixed:a,rxnMerge:s}},{"../../util/vec2":657,"./../struct/index":533}],523:[function(t,e,n){"use strict";function r(t){var e=_.partitionLine(t,_.fmtInfo.atomLinePartition),n={pp:new m(parseFloat(e[0]),-parseFloat(e[1]),parseFloat(e[2])),label:e[4].trim(),explicitValence:_.fmtInfo.valenceMap[_.parseDecimalInt(e[10])],massDifference:_.parseDecimalInt(e[5]),charge:_.fmtInfo.chargeMap[_.parseDecimalInt(e[6])],hCount:_.parseDecimalInt(_.parseDecimalInt(e[8])),stereoCare:0!=_.parseDecimalInt(e[9]),aam:_.parseDecimalInt(e[14]),invRet:_.parseDecimalInt(e[15]),exactChangeFlag:0!=_.parseDecimalInt(e[16])};return new b.Atom(n)}function o(t){var e=_.partitionLine(t,_.fmtInfo.bondLinePartition),n={begin:_.parseDecimalInt(e[0])-1,end:_.parseDecimalInt(e[1])-1,type:_.fmtInfo.bondTypeMap[_.parseDecimalInt(e[2])],stereo:_.fmtInfo.bondStereoMap[_.parseDecimalInt(e[3])],xxx:e[4],topology:_.fmtInfo.bondTopologyMap[_.parseDecimalInt(e[5])],reactingCenterStatus:_.parseDecimalInt(e[6])};return new b.Bond(n)}function i(t){for(var e=_.partitionLine(t,_.fmtInfo.atomListHeaderPartition),n=_.parseDecimalInt(e[0])-1,r="T"==e[2].trim(),o=_.parseDecimalInt(e[4].trim()),i=t.slice(_.fmtInfo.atomListHeaderLength),a=[],s=_.fmtInfo.atomListHeaderItemLength,u=0;u<o;++u)a[u]=_.parseDecimalInt(i.slice(u*s,(u+1)*s-1));return{aid:n,atomList:new b.AtomList({notList:r,ids:a})}}function a(t,e,n,r,o,i){for(var a=new g;n<r;){var s=e[n];if("A"==s.charAt(0)){var u=e[++n],c=/'.+'/.test(u);c&&!a.get("pseudo")&&a.set("pseudo",new g),c||a.get("alias")||a.set("alias",new g),c&&(u=u.replace(/'/g,"")),a.get(c?"pseudo":"alias").set(_.parseDecimalInt(s.slice(3,6))-1,u)}else if("M"==s.charAt(0)){var l=s.slice(3,6),f=s.slice(6);if("END"==l)break;if("CHG"==l)a.get("charge")||a.set("charge",new g),a.get("charge").update(y.readKeyValuePairs(f));else if("RAD"==l)a.get("radical")||a.set("radical",new g),a.get("radical").update(y.readKeyValuePairs(f));else if("ISO"==l)a.get("isotope")||a.set("isotope",new g),a.get("isotope").update(y.readKeyValuePairs(f));else if("RBC"==l)a.get("ringBondCount")||a.set("ringBondCount",new g),a.get("ringBondCount").update(y.readKeyValuePairs(f));else if("SUB"==l)a.get("substitutionCount")||a.set("substitutionCount",new g),a.get("substitutionCount").update(y.readKeyValuePairs(f));else if("UNS"==l)a.get("unsaturatedAtom")||a.set("unsaturatedAtom",new g),a.get("unsaturatedAtom").update(y.readKeyValuePairs(f));else if("RGP"==l){a.get("rglabel")||a.set("rglabel",new g);for(var p=a.get("rglabel"),d=y.readKeyMultiValuePairs(f),m=0;m<d.length;m++){var v=d[m];p.set(v[0],(p.get(v[0])||0)|1<<v[1]-1)}}else if("LOG"==l){f=f.slice(4);var b=_.parseDecimalInt(f.slice(0,3).trim()),x=_.parseDecimalInt(f.slice(4,7).trim()),w=_.parseDecimalInt(f.slice(8,11).trim()),S=f.slice(12).trim(),O={};x>0&&(O.ifthen=x),O.resth=1==w,O.range=S,i[b]=O}else if("APO"==l)a.get("attpnt")||a.set("attpnt",new g),a.get("attpnt").update(y.readKeyValuePairs(f));else if("ALS"==l){a.get("atomList")||a.set("atomList",new g);var A=h(_.partitionLine(f,[1,3,3,1,1,1]),_.partitionLineFixed(f.slice(10),4,!1));a.get("atomList").update(A),a.get("label")||a.set("label",new g);for(var E in A)a.get("label").set(E,"L#")}else if("STY"==l)y.initSGroup(o,f);else if("SST"==l)y.applySGroupProp(o,"subtype",f);else if("SLB"==l)y.applySGroupProp(o,"label",f,!0);else if("SPL"==l)y.applySGroupProp(o,"parent",f,!0,!0);else if("SCN"==l)y.applySGroupProp(o,"connectivity",f);else if("SAL"==l)y.applySGroupArrayProp(o,"atoms",f,-1);else if("SBL"==l)y.applySGroupArrayProp(o,"bonds",f,-1);else if("SPA"==l)y.applySGroupArrayProp(o,"patoms",f,-1);else if("SMT"==l){var j=_.parseDecimalInt(f.slice(0,4))-1;o[j].data.subscript=f.slice(4).trim()}else"SDT"==l?y.applyDataSGroupDesc(o,f):"SDD"==l?y.applyDataSGroupInfoLine(o,f):"SCD"==l?y.applyDataSGroupDataLine(o,f,!1):"SED"==l&&y.applyDataSGroupDataLine(o,f,!0)}++n}return a}function s(t,e,n){e.each(function(e,r){t.get(e)[n]=r})}function u(t,e){var n,u=new b,c=_.parseDecimalInt(e[0]),l=_.parseDecimalInt(e[1]),f=_.parseDecimalInt(e[2]);u.isChiral=0!=_.parseDecimalInt(e[4]);var p=_.parseDecimalInt(e[5]),d=_.parseDecimalInt(e[10]),h=0,m=t.slice(h,h+c);h+=c;var g=t.slice(h,h+l);h+=l;var v=t.slice(h,h+f);h+=f+p;var x=m.map(r);for(n=0;n<x.length;++n)u.atoms.add(x[n]);var w=g.map(o);for(n=0;n<w.length;++n)u.bonds.add(w[n]);v.map(i).forEach(function(t){u.atoms.get(t.aid).atomList=t.atomList,u.atoms.get(t.aid).label="L#"});var S={},O={};a(u,t,h,Math.min(t.length,h+d),S,O).each(function(t,e){s(u.atoms,e,t)});var A,E={};for(A in S){var j=S[A];if("DAT"===j.type&&0===j.atoms.length){var P=S[A].parent;if(P>=0){var T=S[P-1];"GEN"===T.type&&(j.atoms=[].slice.call(T.atoms))}}}for(A in S)y.loadSGroup(u,S[A],E);var C=[];for(A in S)b.SGroup.filter(u,S[A],E),0!=S[A].atoms.length||S[A].allAtoms||C.push(A);for(n=0;n<C.length;++n)u.sGroupForest.remove(C[n]),u.sgroups.remove(C[n]);for(var R in O)u.rgroups.set(R,new b.RGroup(O[R]));return u}function c(t){if(t=t.slice(7),"$CTAB"!=t[0].trim())throw new Error("RGFile format invalid");for(var e=1;"$"!=t[e].charAt(0);)e++;if("$END CTAB"!=t[e].trim())throw new Error("RGFile format invalid");var n=t.slice(1,e);t=t.slice(e+1);for(var r={};;){if(0==t.length)throw new Error("Unexpected end of file");var o=t[0].trim();if("$END MOL"==o){t=t.slice(1);break}if("$RGP"!=o)throw new Error("RGFile format invalid");var i=t[1].trim()-0;for(r[i]=[],t=t.slice(2);;){if(0==t.length)throw new Error("Unexpected end of file");if("$END RGP"==(o=t[0].trim())){t=t.slice(1);break}if("$CTAB"!=o)throw new Error("RGFile format invalid");for(e=1;"$"!=t[e].charAt(0);)e++;if("$END CTAB"!=t[e].trim())throw new Error("RGFile format invalid");r[i].push(t.slice(1,e)),t=t.slice(e+1)}}var a=f(n),s={};if(x)for(var u in r){s[u]=[];for(var c=0;c<r[u].length;++c)s[u].push(f(r[u][c]))}return p(a,s)}function l(t){t=t.slice(4);var e=_.partitionLine(t[0],_.fmtInfo.rxnItemsPartition),n=e[0]-0,r=e[1]-0,o=e[2]-0;t=t.slice(1);for(var i=[];t.length>0&&"$MOL"==t[0].substr(0,4);){t=t.slice(1);for(var a=0;a<t.length&&"$MOL"!=t[a].substr(0,4);)a++;var s,u=t.slice(0,a);0==u[0].search("\\$MDL")?s=c(u):(s=f(u.slice(3)),s.name=u[0].trim()),i.push(s),t=t.slice(a)}return _.rxnMerge(i,n,r,o)}function f(t){var e=_.partitionLine(t[0],_.fmtInfo.countsLinePartition);return t=t.slice(1),u(t,e)}function p(t,e){var n=new b;t.mergeInto(n,null,null,!1,!0);for(var r in e)for(var o=0;o<e[r].length;++o){var i=e[r][o];i.rgroups.set(r,new b.RGroup);var a={},s=i.frags.add(a);i.rgroups.get(r).frags.add(s),i.atoms.each(function(t,e){e.fragment=s}),i.mergeInto(n)}return n}function d(t){for(var e=[],n=0;n<t.length;++n)e.push(v.map[t[n].trim()]);return e}function h(t,e){var n=_.parseDecimalInt(t[1])-1,r=_.parseDecimalInt(t[2]),o="T"==t[4].trim(),i=d(e.slice(0,r)),a={};return a[n]=new b.AtomList({notList:o,ids:i}),a}var m=t("../../util/vec2"),g=t("../../util/map"),v=t("./../element"),b=t("./../struct/index"),y=t("./parseSGroup"),_=t("./utils"),x=!0;e.exports={parseCTabV2000:u,parseRg2000:c,parseRxn2000:l}},{"../../util/map":653,"../../util/vec2":657,"./../element":516,"./../struct/index":533,"./parseSGroup":521,"./utils":522}],524:[function(t,e,n){"use strict";function r(t){var e,n,r,o,i;e=l(t);var a={pp:new v(parseFloat(e[2]),-parseFloat(e[3]),parseFloat(e[4])),aam:e[5].trim()},s=e[1].trim();if('"'==s.charAt(0)&&'"'==s.charAt(s.length-1)&&(s=s.substr(1,s.length-2)),"]"==s.charAt(s.length-1)){s=s.substr(0,s.length-1);var u={};if(u.notList=!1,"NOT ["==s.substr(0,5))u.notList=!0,s=s.substr(5);else{if("["!=s.charAt(0))throw new Error("Error: atom list expected, found '"+s+"'");s=s.substr(1)}u.ids=g(s.split(",")),a.atomList=new y.AtomList(u),a.label="L#"}else a.label=s;for(e.splice(0,6),i=0;i<e.length;++i)if(n=p(e[i],"="),r=n[0],o=n[1],r in x.fmtInfo.v30atomPropMap){var c=x.parseDecimalInt(o);if("VAL"==r){if(0==c)continue;-1==c&&(c=0)}a[x.fmtInfo.v30atomPropMap[r]]=c}else if("RGROUPS"==r){o=o.trim().substr(1,o.length-2);var f=o.split(" ").slice(1);a.rglabel=0;for(var d=0;d<f.length;++d)a.rglabel|=1<<f[d]-1}else"ATTCHPT"==r&&(a.attpnt=o.trim()-0);return new y.Atom(a)}function o(t){var e,n,r,o,i;e=l(t);var a={begin:x.parseDecimalInt(e[2])-1,end:x.parseDecimalInt(e[3])-1,type:x.fmtInfo.bondTypeMap[x.parseDecimalInt(e[1])]};for(e.splice(0,4),i=0;i<e.length;++i)n=p(e[i],"="),r=n[0],o=n[1],"CFG"==r?(a.stereo=x.fmtInfo.v30bondStereoMap[x.parseDecimalInt(o)],a.type==y.Bond.PATTERN.TYPE.DOUBLE&&a.stereo==y.Bond.PATTERN.STEREO.EITHER&&(a.stereo=y.Bond.PATTERN.STEREO.CIS_TRANS)):"TOPO"==r?a.topology=x.fmtInfo.bondTopologyMap[x.parseDecimalInt(o)]:"RXCTR"==r?a.reactingCenterStatus=x.parseDecimalInt(o):"STBOX"==r&&(a.stereoCare=x.parseDecimalInt(o));return new y.Bond(a)}function i(t,e,n){for(n++;"M V30 END COLLECTION"!=e[n].trim();)n++;return++n}function a(t,e,n,r,o){var i="";for(o++;o<e.length;){if(i=m(e[o++]).trim(),"END SGROUP"==i.trim())return o;for(;"-"==i.charAt(i.length-1);)i=(i.substr(0,i.length-1)+m(e[o++])).trim();var a=d(i),s=a[1],u=new y.SGroup(s);u.number=a[0]-0,u.type=s,u.label=a[2]-0,n[u.number]=u;for(var c={},l=3;l<a.length;++l){var g=p(a[l],"=");if(2!=g.length)throw new Error("A record of form AAA=BBB or AAA=(...) expected, got '"+a[l]+"'");var v=g[0];v in c||(c[v]=[]),c[v].push(g[1])}u.atoms=h(c.ATOMS[0],-1),c.PATOMS&&(u.patoms=h(c.PATOMS[0],-1)),u.bonds=c.BONDS?h(c.BONDS[0],-1):[];var b=c.BRKXYZ;if(u.brkxyz=[],b)for(var x=0;x<b.length;++x)u.brkxyz.push(h(b[x]));c.MULT&&(u.data.subscript=c.MULT[0]-0),c.LABEL&&(u.data.subscript=c.LABEL[0].trim()),c.CONNECT&&(u.data.connectivity=c.CONNECT[0].toLowerCase()),c.FIELDDISP&&_.applyDataSGroupInfo(u,f(c.FIELDDISP[0])),c.FIELDDATA&&_.applyDataSGroupData(u,c.FIELDDATA[0],!0),c.FIELDNAME&&_.applyDataSGroupName(u,c.FIELDNAME[0]),c.QUERYTYPE&&_.applyDataSGroupQuery(u,c.QUERYTYPE[0]),c.QUERYOP&&_.applyDataSGroupQueryOp(u,c.QUERYOP[0]),_.loadSGroup(t,u,r)}throw new Error("S-group declaration incomplete.")}function s(t,e){var n=new y,s=0;if("M V30 BEGIN CTAB"!=t[s++].trim())throw Error("CTAB V3000 invalid");if("M V30 COUNTS"!=t[s].slice(0,13))throw Error("CTAB V3000 invalid");var c=t[s].slice(14).split(" ");if(n.isChiral=1==x.parseDecimalInt(c[4]),s++,"M V30 BEGIN ATOM"==t[s].trim()){s++;for(var l;s<t.length&&"END ATOM"!=(l=m(t[s++]).trim());){for(;"-"==l.charAt(l.length-1);)l=(l.substring(0,l.length-1)+m(t[s++])).trim();n.atoms.add(r(l))}if("M V30 BEGIN BOND"==t[s].trim())for(s++;s<t.length&&"END BOND"!=(l=m(t[s++]).trim());){for(;"-"==l.charAt(l.length-1);)l=(l.substring(0,l.length-1)+m(t[s++])).trim();n.bonds.add(o(l))}for(var f={},p={};"M V30 END CTAB"!=t[s].trim();)if("M V30 BEGIN COLLECTION"==t[s].trim())s=i(n,t,s);else{if("M V30 BEGIN SGROUP"!=t[s].trim())throw Error("CTAB V3000 invalid");s=a(n,t,f,p,s)}}if("M V30 END CTAB"!=t[s++].trim())throw Error("CTAB V3000 invalid");return e||u(n,t.slice(s)),n}function u(t,e){for(var n={},r={},o=0;o<e.length&&0==e[o].search("M V30 BEGIN RGROUP");){var i=e[o++].split(" ").pop();for(n[i]=[],r[i]={};;){var a=e[o].trim();if(0!=a.search("M V30 RLOGIC")){if("M V30 BEGIN CTAB"!=a)throw Error("CTAB V3000 invalid");for(var u=0;u<e.length&&"M V30 END CTAB"!=e[o+u].trim();++u);var c=e.slice(o,o+u+1),l=s(c,!0);if(n[i].push(l),o=o+u+1,"M V30 END RGROUP"==e[o].trim()){o++;break}}else{a=a.slice(13);var f=a.trim().split(/\s+/g),p=x.parseDecimalInt(f[0]),d=x.parseDecimalInt(f[1]),h=f.slice(2).join(" "),m={};p>0&&(m.ifthen=p),m.resth=1==d,m.range=h,r[i]=m,o++}}}for(var g in n)for(var v=0;v<n[g].length;++v){var b=n[g][v];b.rgroups.set(g,new y.RGroup(r[g]));var _=b.frags.add({});b.rgroups.get(g).frags.add(_),b.atoms.each(function(t,e){e.fragment=_}),b.mergeInto(t)}}function c(t){t=t.slice(4);for(var e=t[0].split(/\s+/g).slice(3),n=e[0]-0,r=e[1]-0,o=e.length>2?e[2]-0:0,i=[],a=[],c=null,l=[],f=0;f<t.length;++f){var p,d=t[f].trim();if(d.startsWith("M V30 COUNTS"));else{if("M END"==d)break;if("M V30 BEGIN PRODUCT"==d)console.assert(null==c,"CTab format invalid"),c=a;else if("M V30 END PRODUCT"==d)console.assert(c===a,"CTab format invalid"),c=null;else if("M V30 BEGIN REACTANT"==d)console.assert(null==c,"CTab format invalid"),c=i;else if("M V30 END REACTANT"==d)console.assert(c===i,"CTab format invalid"),c=null;else if(d.startsWith("M V30 BEGIN RGROUP"))console.assert(null==c,"CTab format invalid"),p=function(e){for(var n=e;n<t.length;++n)if("M V30 END RGROUP"==t[n].trim())return n;console.error("CTab format invalid")}(f),l.push(t.slice(f,p+1)),f=p;else{if("M V30 BEGIN CTAB"!=d)throw new Error("line unrecognized: "+d);p=function(e){for(var n=e;n<t.length;++n)if("M V30 END CTAB"==t[n].trim())return n;console.error("CTab format invalid")}(f),c.push(t.slice(f,p+1)),f=p}}}var h=[],m=i.concat(a);for(p=0;p<m.length;++p){var g=s(m[p],e);h.push(g)}var v=x.rxnMerge(h,n,r,o);return u(v,function(t){for(var e=[],n=0;n<t.length;++n)e=e.concat(t[n]);return e}(l)),v}function l(t){var e,n,r=[],o=0,i=-1,a=!1;for(n=0;n<t.length;++n)e=t[n],"("==e?o++:")"==e&&o--,'"'==e&&(a=!a),a||" "!=t[n]||0!=o||(n>i+1&&r.push(t.slice(i+1,n)),i=n);return n>i+1&&r.push(t.slice(i+1,n)),r}function f(t){return'"'===t[0]&&'"'===t[t.length-1]?t.substr(1,t.length-2):t}function p(t,e){var n=t.indexOf(e);return[t.slice(0,n),t.slice(n+1)]}function d(t){for(var e=[],n=0,r=!1,o=0;o<t.length;++o){var i=t.charAt(o);'"'==i?r=!r:r||("("==i?n++:")"==i?n--:" "==i&&0==n&&(e.push(t.slice(0,o)),t=t.slice(o+1).trim(),o=0))}if(0!=n)throw new Error("Brace balance broken. S-group properies invalid!");return t.length>0&&e.push(t.trim()),e}function h(t,e){if(!t)return null;var n=[];t=t.trim(),t=t.substr(1,t.length-2);var r=t.split(" ");e=e||0;for(var o=1;o<r.length;++o){var i=parseInt(r[o]);isNaN(i)||n.push(i+e)}return n}function m(t){if("M V30 "!=t.slice(0,7))throw new Error("Prefix invalid");return t.slice(7)}function g(t){for(var e=[],n=0;n<t.length;++n)e.push(b.map[t[n].trim()]);return e}var v=t("../../util/vec2"),b=t("./../element"),y=t("./../struct/index"),_=t("./parseSGroup"),x=t("./utils");e.exports={parseCTabV3000:s,readRGroups3000:u,parseRxn3000:c}},{"../../util/vec2":657,"./../element":516,"./../struct/index":533,"./parseSGroup":521,"./utils":522}],
525:[function(t,e,n){"use strict";function r(t,e){for(var n,r,o=/^[^]+?\$\$\$\$$/gm,a=[];null!==(n=o.exec(t));){r=n[0].replace(/\r/g,""),r=r.trim();var s=r.indexOf("M END");if(-1!==s){var u={},c=r.substr(s+7).trim().split(/^$\n?/m);u.struct=i.parse(r.substring(0,s+6),e),u.props=c.reduce(function(t,e){var n=e.match(/^> [ \d]*<(\S+)>/);if(n){var r=n[1],o=e.split("\n")[1].trim();t[r]=o}return t},{}),a.push(u)}}return a}function o(t,e){return t.reduce(function(t,n){t+=i.stringify(n.struct,e);for(var r in n.props)t+="> <"+r+">\n",t+=n.props[r]+"\n\n";return t+"$$$$"},"")}var i=t("./molfile");e.exports={stringify:o,parse:r}},{"./molfile":519}],526:[function(t,e,n){"use strict";function r(t,e,n){this.molecule=t,this.bonds=new i,this.getNeighbors=e,this.context=n}function o(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}var i=t("../../util/map"),a=t("../../util/vec2"),s=t("../struct");r.PARITY={NONE:0,CIS:1,TRANS:2},r.prototype.each=function(t,e){this.bonds.each(t,e)},r.prototype.getParity=function(t){return this.bonds.get(t).parity},r.prototype.getSubstituents=function(t){return this.bonds.get(t).substituents},r.prototype.sameside=function(t,e,n,r){var o=a.diff(t,e),i=new a(-o.y,o.x);if(!i.normalize())return 0;var s=a.diff(n,t),u=a.diff(r,e);if(!s.normalize())return 0;if(!u.normalize())return 0;var c=a.dot(s,i),l=a.dot(u,i);return Math.abs(c)<.001||Math.abs(l)<.001?0:c*l>0?1:-1},r.prototype.samesides=function(t,e,n,r){return this.sameside(this.molecule.atoms.get(t).pp,this.molecule.atoms.get(e).pp,this.molecule.atoms.get(n).pp,this.molecule.atoms.get(r).pp)},r.prototype.sortSubstituents=function(t){var e=this.molecule.atoms.get(t[0]).pureHydrogen(),n=t[1]<0||this.molecule.atoms.get(t[1]).pureHydrogen(),r=this.molecule.atoms.get(t[2]).pureHydrogen(),i=t[3]<0||this.molecule.atoms.get(t[3]).pureHydrogen();return(!e||!n)&&((!r||!i)&&(n?t[1]=-1:e?(t[0]=t[1],t[1]=-1):t[0]>t[1]&&o(t,0,1),i?t[3]=-1:r?(t[2]=t[3],t[3]=-1):t[2]>t[3]&&o(t,2,3),!0))},r.prototype.isGeomStereoBond=function(t,e){var n=this.molecule.bonds.get(t);if(n.type!=s.Bond.PATTERN.TYPE.DOUBLE)return!1;var r=this.molecule.atoms.get(n.begin).label,o=this.molecule.atoms.get(n.end).label;if("C"!=r&&"N"!=r&&"Si"!=r&&"Ge"!=r)return!1;if("C"!=o&&"N"!=o&&"Si"!=o&&"Ge"!=o)return!1;var i=this.getNeighbors.call(this.context,n.begin),a=this.getNeighbors.call(this.context,n.end);if(i.length<2||i.length>3||a.length<2||a.length>3)return!1;e[0]=-1,e[1]=-1,e[2]=-1,e[3]=-1;var u,c;for(u=0;u<i.length;u++)if(c=i[u],c.bid!=t){if(this.molecule.bonds.get(c.bid).type!=s.Bond.PATTERN.TYPE.SINGLE)return!1;-1==e[0]?e[0]=c.aid:e[1]=c.aid}for(u=0;u<a.length;u++)if(c=a[u],c.bid!=t){if(this.molecule.bonds.get(c.bid).type!=s.Bond.PATTERN.TYPE.SINGLE)return!1;-1==e[2]?e[2]=c.aid:e[3]=c.aid}return(-1==e[1]||-1==this.samesides(n.begin,n.end,e[0],e[1]))&&(-1==e[3]||-1==this.samesides(n.begin,n.end,e[2],e[3]))},r.prototype.build=function(t){this.molecule.bonds.each(function(e,n){var o=this.bonds.set(e,{parity:0,substituents:[]});if((!Array.isArray(t)||!t[e])&&this.isGeomStereoBond(e,o.substituents)&&this.sortSubstituents(o.substituents)){var i=this.samesides(n.begin,n.end,o.substituents[0],o.substituents[2]);1==i?o.parity=r.PARITY.CIS:-1==i&&(o.parity=r.PARITY.TRANS)}},this)},e.exports=r},{"../../util/map":653,"../../util/vec2":657,"../struct":533}],527:[function(t,e,n){"use strict";function r(t,e,n,o){this.molecule=t,this.atom_data=e,this.components=n,this.nComponentsInReactants=-1,this.nReactants=o,this.vertices=new Array(this.molecule.atoms.count()),this.molecule.atoms.each(function(t){this.vertices[t]=new r.VertexDesc},this),this.edges=new Array(this.molecule.bonds.count()),this.molecule.bonds.each(function(t){this.edges[t]=new r.EdgeDesc},this),this.v_seq=[]}var o=t("../../util/set");r.VertexDesc=function(){this.dfs_state=0,this.parent_vertex=0,this.parent_edge=0,this.branches=0},r.EdgeDesc=function(){this.opening_cycles=0,this.closing_cycle=0},r.SeqElem=function(t,e,n){this.idx=t,this.parent_vertex=e,this.parent_edge=n},r.prototype.walk=function(){for(var t,e,n=[],i=0,a=0;;){if(n.length<1){for(var s=-1,u=function(t){return 0==this.vertices[t].dfs_state&&(s=t,!0)};i<this.components.length&&-1==s;)s=o.find(this.components[i],u,this),null===s&&(s=-1,i++),i==this.nReactants&&(this.nComponentsInReactants=a);if(s<-1&&this.molecule.atoms.find(u,this),-1==s)break;this.vertices[s].parent_vertex=-1,this.vertices[s].parent_edge=-1,n.push(s),a++}var c=n.pop(),l=this.vertices[c].parent_vertex,f=new r.SeqElem(c,l,this.vertices[c].parent_edge);this.v_seq.push(f),this.vertices[c].dfs_state=2;var p=this.atom_data[c];for(t=0;t<p.neighbours.length;t++){var d=p.neighbours[t].aid,h=p.neighbours[t].bid;if(d!=l)if(2==this.vertices[d].dfs_state){for(this.edges[h].closing_cycle=1,e=c;-1!=e&&this.vertices[e].parent_vertex!=d;)e=this.vertices[e].parent_vertex;if(-1==e)throw new Error("cycle unwind error");this.edges[this.vertices[e].parent_edge].opening_cycles++,this.vertices[c].branches++,f=new r.SeqElem(d,c,h),this.v_seq.push(f)}else{if(1==this.vertices[d].dfs_state){if(-1==(e=n.indexOf(d)))throw new Error("internal: removing vertex from stack");n.splice(e,1);var m=this.vertices[d].parent_vertex;m>=0&&this.vertices[m].branches--}this.vertices[c].branches++,this.vertices[d].parent_vertex=c,this.vertices[d].parent_edge=h,this.vertices[d].dfs_state=1,n.push(d)}}}},r.prototype.edgeClosingCycle=function(t){return 0!=this.edges[t].closing_cycle},r.prototype.numBranches=function(t){return this.vertices[t].branches},r.prototype.numOpeningCycles=function(t){return this.edges[t].opening_cycles},r.prototype.toString=function(){var t="";return this.v_seq.each(function(e){t+=e.idx+" -> "}),t+="*"},e.exports=r},{"../../util/set":656}],528:[function(t,e,n){"use strict";function r(){this.smiles="",this.writtenAtoms=[],this.writtenComponents=0,this.ignore_errors=!1}var o=t("../../util/set"),i=t("../struct"),a=t("./cis_trans"),s=t("./dfs"),u=t("./stereocenters");r._Atom=function(t){this.neighbours=[],this.aromatic=!1,this.lowercase=!1,this.chirality=0,this.branch_cnt=0,this.paren_written=!1,this.h_count=t,this.parent=-1},r.prototype.isBondInRing=function(t){return console.assert(this.inLoop,"Init this.inLoop prior to calling this method"),this.inLoop[t]},r.prototype.saveMolecule=function(t,e){var n,a,c;e||(this.ignore_errors=e),t=t.clone(),t.initHalfBonds(),t.initNeighbors(),t.sortNeighbors(),t.setImplicitHydrogen(),t.sgroups.each(function(e,n){if("MUL"==n.type)try{i.SGroup.prepareMulForSaving(n,t)}catch(t){throw{message:"Bad s-group ("+t.message+")"}}},this),this.atoms=new Array(t.atoms.count()),t.atoms.each(function(t,e){this.atoms[t]=new r._Atom(e.implicitH)},this);var l=["B","C","N","O","P","S","Se","As"];t.bonds.each(function(e,n){n.type==i.Bond.PATTERN.TYPE.AROMATIC&&(this.atoms[n.begin].aromatic=!0,-1!=l.indexOf(t.atoms.get(n.begin).label)&&(this.atoms[n.begin].lowercase=!0),this.atoms[n.end].aromatic=!0,-1!=l.indexOf(t.atoms.get(n.end).label)&&(this.atoms[n.end].lowercase=!0)),this.atoms[n.begin].neighbours.push({aid:n.end,bid:e}),this.atoms[n.end].neighbours.push({aid:n.begin,bid:e})},this),this.inLoop=function(){t.prepareLoopStructure();var e=o.empty();t.loops.each(function(n,r){r.hbs.length<=6&&o.mergeIn(e,o.fromList(r.hbs.map(function(e){return t.halfBonds.get(e).bid})))});var n={};return o.each(e,function(t){n[t]=1},this),n}(),this.touchedCistransbonds=0,this.markCisTrans(t);var f=t.getComponents(),p=f.reactants.concat(f.products),d=new s(t,this.atoms,p,f.reactants.length);for(d.walk(),this.atoms.forEach(function(t){t.neighbours=[]},this),n=0;n<d.v_seq.length;n++){var h=d.v_seq[n],m=h.idx,g=h.parent_edge,v=h.parent_vertex;if(g>=0){var b=this.atoms[m],y=d.numOpeningCycles(g);for(a=0;a<y;a++)this.atoms[v].neighbours.push({aid:-1,bid:-1});if(d.edgeClosingCycle(g)){for(c=0;c<b.neighbours.length;c++)if(-1==b.neighbours[c].aid){b.neighbours[c].aid=v,b.neighbours[c].bid=g;break}if(c==b.neighbours.length)throw new Error("internal: can not put closing bond to its place")}else b.neighbours.push({aid:v,bid:g}),b.parent=v;this.atoms[v].neighbours.push({aid:m,bid:g})}}try{var _=new u(t,function(t){return this.atoms[t].neighbours},this);_.buildFromBonds(this.ignore_errors),_.each(function(t,e){var n=-1;-1==e.pyramid[3]&&(n=3);var r=[],o=0,i=this.atoms[t];if(-1!=i.parent)for(c=0;c<4;c++)if(e.pyramid[c]==i.parent){r[o++]=c;break}for(-1!=n&&(r[o++]=n),a=0;a!=i.neighbours.length;a++)if(i.neighbours[a].aid!=i.parent)for(c=0;c<4;c++)if(i.neighbours[a].aid==e.pyramid[c]){if(o>=4)throw new Error("internal: pyramid overflow");r[o++]=c;break}if(4==o)o=r[0],r[0]=r[1],r[1]=r[2],r[2]=r[3],r[3]=o;else if(3!=o)throw new Error("cannot calculate chirality");u.isPyramidMappingRigid(r)?this.atoms[t].chirality=1:this.atoms[t].chirality=2},this)}catch(t){alert("Warning: "+t.message)}var x=[];x.push(0);var w=!0;for(n=0;n<d.v_seq.length;n++){h=d.v_seq[n],m=h.idx,g=h.parent_edge,v=h.parent_vertex;var S=!0;if(v>=0){for(d.numBranches(v)>1&&this.atoms[v].branch_cnt>0&&this.atoms[v].paren_written&&(this.smiles+=")"),y=d.numOpeningCycles(g),a=0;a<y;a++){for(c=1;c<x.length&&-1!=x[c];c++);c==x.length?x.push(v):x[c]=v,this.writeCycleNumber(c)}if(v>=0){var O=d.numBranches(v);if(O>1&&this.atoms[v].branch_cnt<O-1&&(d.edgeClosingCycle(g)?this.atoms[v].paren_written=!1:(this.smiles+="(",this.atoms[v].paren_written=!0)),++this.atoms[v].branch_cnt>O)throw new Error("unexpected branch")}var A=t.bonds.get(g),E=0;if(A.type==i.Bond.PATTERN.TYPE.SINGLE&&(E=this.calcBondDirection(t,g,v)),1==E&&m==A.end||2==E&&m==A.begin?this.smiles+="/":2==E&&m==A.end||1==E&&m==A.begin?this.smiles+="\\":A.type==i.Bond.PATTERN.TYPE.ANY?this.smiles+="~":A.type==i.Bond.PATTERN.TYPE.DOUBLE?this.smiles+="=":A.type==i.Bond.PATTERN.TYPE.TRIPLE?this.smiles+="#":A.type!=i.Bond.PATTERN.TYPE.AROMATIC||this.atoms[A.begin].lowercase&&this.atoms[A.end].lowercase&&this.isBondInRing(g)?A.type==i.Bond.PATTERN.TYPE.SINGLE&&this.atoms[A.begin].aromatic&&this.atoms[A.end].aromatic&&(this.smiles+="-"):this.smiles+=":",d.edgeClosingCycle(g)){for(a=1;a<x.length&&x[a]!=m;a++);if(a==x.length)throw new Error("cycle number not found");this.writeCycleNumber(a),x[a]=-1,S=!1}}else w||(this.smiles+=this.writtenComponents===d.nComponentsInReactants&&0!==d.nReactants?">>":"."),w=!1,this.writtenComponents++;S&&(this.writeAtom(t,m,this.atoms[m].aromatic,this.atoms[m].lowercase,this.atoms[m].chirality),this.writtenAtoms.push(h.idx))}return this.comma=!1,this.writeRadicals(t),this.comma&&(this.smiles+="|"),this.smiles},r.prototype.writeCycleNumber=function(t){if(t>0&&t<10)this.smiles+=t;else if(t>=10&&t<100)this.smiles+="%"+t;else{if(!(t>=100&&t<1e3))throw new Error("bad cycle number: "+t);this.smiles+="%%"+t}},r.prototype.writeAtom=function(t,e,n,r,o){var i=t.atoms.get(e),a=!1,s=-1,u=0;if("A"==i.label)return void(this.smiles+="*");if("R"==i.label||"R#"==i.label)return void(this.smiles+="[*]");u=i.aam,"C"!=i.label&&"P"!=i.label&&"N"!=i.label&&"S"!=i.label&&"O"!=i.label&&"Cl"!=i.label&&"F"!=i.label&&"Br"!=i.label&&"B"!=i.label&&"I"!=i.label&&(a=!0),(i.explicitValence>=0||0!=i.radical||o>0||n&&"C"!=i.label&&"O"!=i.label||n&&"C"==i.label&&this.atoms[e].neighbours.length<3&&0==this.atoms[e].h_count)&&(s=this.atoms[e].h_count);var c=i.label;if(i.atomList&&!i.atomList.notList?(c=i.atomList.label(),a=!1):i.isPseudo()||i.atomList&&i.atomList.notList?(c="*",a=!0):(o||0!=i.charge||i.isotope>0||s>=0||u>0)&&(a=!0),a&&(-1==s&&(s=this.atoms[e].h_count),this.smiles+="["),i.isotope>0&&(this.smiles+=i.isotope),this.smiles+=r?c.toLowerCase():c,o>0&&(this.smiles+=1==o?"@":"@@",i.implicitH>1))throw new Error(i.implicitH+" implicit H near stereocenter");"H"!=i.label&&(s>1||0==s&&!a?this.smiles+="H"+s:1==s&&(this.smiles+="H")),i.charge>1?this.smiles+="+"+i.charge:i.charge<-1?this.smiles+=i.charge:1==i.charge?this.smiles+="+":-1==i.charge&&(this.smiles+="-"),u>0&&(this.smiles+=":"+u),a&&(this.smiles+="]")},r.prototype.markCisTrans=function(t){this.cis_trans=new a(t,function(t){return this.atoms[t].neighbours},this),this.cis_trans.build(),this.dbonds=new Array(t.bonds.count()),t.bonds.each(function(t){this.dbonds[t]={ctbond_beg:-1,ctbond_end:-1,saved:0}},this),this.cis_trans.each(function(e,n){var r=t.bonds.get(e);if(0!=n.parity&&!this.isBondInRing(e)){var o=this.atoms[r.begin].neighbours,a=this.atoms[r.end].neighbours,s=!0,u=!0;if(o.forEach(function(n){n.bid!==e&&t.bonds.get(n.bid).type===i.Bond.PATTERN.TYPE.SINGLE&&(s=!1)},this),a.forEach(function(n){n.bid!==e&&t.bonds.get(n.bid).type===i.Bond.PATTERN.TYPE.SINGLE&&(u=!1)},this),s||u)return;o.forEach(function(n){n.bid!==e&&(t.bonds.get(n.bid).begin===r.begin?this.dbonds[n.bid].ctbond_beg=e:this.dbonds[n.bid].ctbond_end=e)},this),a.forEach(function(n){n.bid!==e&&(t.bonds.get(n.bid).begin===r.end?this.dbonds[n.bid].ctbond_beg=e:this.dbonds[n.bid].ctbond_end=e)},this)}},this)},r.prototype.updateSideBonds=function(t,e){var n=t.bonds.get(e),r=this.cis_trans.getSubstituents(e),o=this.cis_trans.getParity(e),i=[-1,-1,-1,-1];i[0]=t.findBondId(r[0],n.begin),-1!=r[1]&&(i[1]=t.findBondId(r[1],n.begin)),i[2]=t.findBondId(r[2],n.end),-1!=r[3]&&(i[3]=t.findBondId(r[3],n.end));var s=0,u=0,c=0,l=0;if(0!=this.dbonds[i[0]].saved&&(1==this.dbonds[i[0]].saved&&t.bonds.get(i[0]).begin==n.begin||2==this.dbonds[i[0]].saved&&t.bonds.get(i[0]).end==n.begin?s++:u++),-1!=i[1]&&0!=this.dbonds[i[1]].saved&&(2==this.dbonds[i[1]].saved&&t.bonds.get(i[1]).begin==n.begin||1==this.dbonds[i[1]].saved&&t.bonds.get(i[1]).end==n.begin?s++:u++),0!=this.dbonds[i[2]].saved&&(1==this.dbonds[i[2]].saved&&t.bonds.get(i[2]).begin==n.end||2==this.dbonds[i[2]].saved&&t.bonds.get(i[2]).end==n.end?c++:l++),-1!=i[3]&&0!=this.dbonds[i[3]].saved&&(2==this.dbonds[i[3]].saved&&t.bonds.get(i[3]).begin==n.end||1==this.dbonds[i[3]].saved&&t.bonds.get(i[3]).end==n.end?c++:l++),o==a.PARITY.CIS?(s+=c,u+=l):(s+=l,u+=c),s>0&&u>0)throw new Error("incompatible cis-trans configuration");return(0!=s||0!=u)&&(s>0&&(this.dbonds[i[0]].saved=t.bonds.get(i[0]).begin==n.begin?1:2,-1!=i[1]&&(this.dbonds[i[1]].saved=t.bonds.get(i[1]).begin==n.begin?2:1),this.dbonds[i[2]].saved=t.bonds.get(i[2]).begin==n.end==(o==a.PARITY.CIS)?1:2,-1!=i[3]&&(this.dbonds[i[3]].saved=t.bonds.get(i[3]).begin==n.end==(o==a.PARITY.CIS)?2:1)),u>0&&(this.dbonds[i[0]].saved=t.bonds.get(i[0]).begin==n.begin?2:1,-1!=i[1]&&(this.dbonds[i[1]].saved=t.bonds.get(i[1]).begin==n.begin?1:2),this.dbonds[i[2]].saved=t.bonds.get(i[2]).begin==n.end==(o==a.PARITY.CIS)?2:1,-1!=i[3]&&(this.dbonds[i[3]].saved=t.bonds.get(i[3]).begin==n.end==(o==a.PARITY.CIS)?1:2)),!0)},r.prototype.calcBondDirection=function(t,e,n){var r;if(-1==this.dbonds[e].ctbond_beg&&-1==this.dbonds[e].ctbond_end)return 0;if(t.bonds.get(e).type!=i.Bond.PATTERN.TYPE.SINGLE)throw new Error("internal: directed bond type "+t.bonds.get(e).type);for(;;){if(r=0,this.cis_trans.each(function(e,n){0==n.parity||this.isBondInRing(e)||this.updateSideBonds(t,e)&&r++},this),r==this.touchedCistransbonds)break;this.touchedCistransbonds=r}return 0==this.dbonds[e].saved&&(n==t.bonds.get(e).begin?this.dbonds[e].saved=1:this.dbonds[e].saved=2),this.dbonds[e].saved},r.prototype.writeRadicals=function(t){var e,n,r=new Array(this.writtenAtoms.length);for(e=0;e<this.writtenAtoms.length;e++)if(!r[e]){var o=t.atoms.get(this.writtenAtoms[e]).radical;if(0!=o)for(this.comma?this.smiles+=",":(this.smiles+=" |",this.comma=!0),o==i.Atom.PATTERN.RADICAL.SINGLET?this.smiles+="^3:":o==i.Atom.PATTERN.RADICAL.DOUPLET?this.smiles+="^1:":this.smiles+="^4:",this.smiles+=e,n=e+1;n<this.writtenAtoms.length;n++)t.atoms.get(this.writtenAtoms[n]).radical==o&&(r[n]=!0,this.smiles+=","+n)}},e.exports={stringify:function(t,e){var n=e||{};return(new r).saveMolecule(t,n.ignoreErrors)}}},{"../../util/set":656,"../struct":533,"./cis_trans":526,"./dfs":527,"./stereocenters":529}],529:[function(t,e,n){"use strict";function r(t,e,n){this.molecule=t,this.atoms=new i,this.getNeighbors=e,this.context=n}function o(t,e,n){var r=t[e];t[e]=t[n],t[n]=r}var i=t("../../util/map"),a=t("../../util/set"),s=t("../../util/vec2"),u=t("../struct");r.prototype.each=function(t,e){this.atoms.each(t,e)},r.prototype.buildFromBonds=function(t){var e=this.molecule.atoms,n=this.molecule.bonds,r=a.empty();e.each(function(t){var o=this.getNeighbors.call(this.context,t);if(2!=o.length)return!1;var i=o[0],s=o[1];if([t,i.aid,s.aid].findIndex(function(t){return["C","Si"].indexOf(e.get(t).label)<0},this)>=0)return!1;if([i.bid,s.bid].findIndex(function(t){return n.get(t).type!=u.Bond.PATTERN.TYPE.DOUBLE},this)>=0)return!1;var c=this.getNeighbors.call(this.context,i.aid).filter(function(e){return e.aid!=t}),l=this.getNeighbors.call(this.context,s.aid).filter(function(e){return e.aid!=t});return!(c.length<1||c.length>2||l.length<1||l.length>2)&&(!(c.concat(l).findIndex(function(t){return n.get(t.bid).type!=u.Bond.PATTERN.TYPE.SINGLE},this)>=0)&&(!(c.concat(l).findIndex(function(t){return n.get(t.bid).stereo==u.Bond.PATTERN.STEREO.EITHER},this)>=0)&&(a.add(r,i.aid),void a.add(r,s.aid))))},this),a.size(r)>0&&alert("This structure may contain allenes, which cannot be represented in the SMILES notation. Relevant stereo-information will be discarded."),e.each(function(t){if(!a.contains(r,t)){var e=this.getNeighbors.call(this.context,t),n=!1;e.find(function(e){var r=this.molecule.bonds.get(e.bid);return r.type==u.Bond.PATTERN.TYPE.SINGLE&&r.begin==t&&(r.stereo==u.Bond.PATTERN.STEREO.UP||r.stereo==u.Bond.PATTERN.STEREO.DOWN)&&(n=!0,!0)},this),n&&this.buildOneCenter(t)}},this)},r.allowed_stereocenters=[{elem:"C",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"C",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"Si",charge:0,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:3,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"N",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:4,n_double_bonds:2,implicit_degree:4},{elem:"S",charge:1,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"S",charge:0,degree:3,n_double_bonds:1,implicit_degree:3},{elem:"P",charge:0,degree:3,n_double_bonds:0,implicit_degree:3},{elem:"P",charge:1,degree:4,n_double_bonds:0,implicit_degree:4},{elem:"P",charge:0,degree:4,n_double_bonds:1,implicit_degree:4}],r.prototype.buildOneCenter=function(t){var e=this.molecule.atoms.get(t),n=this.getNeighbors.call(this.context,t),i=n.length,a=-1,c={group:0,type:0,pyramid:[]},l=[],f=0,p=0;c.pyramid[0]=-1,c.pyramid[1]=-1,c.pyramid[2]=-1,c.pyramid[3]=-1;var d=0;if(i>4)throw new Error("stereocenter with %d bonds are not supported"+i);if(n.forEach(function(t,n){var r=this.molecule.atoms.get(t.aid),o=this.molecule.bonds.get(t.bid);if(l[n]={edge_idx:t.bid,nei_idx:t.aid,rank:t.aid,vec:s.diff(r.pp,e.pp).yComplement()},r.pureHydrogen()?(d++,l[n].rank=1e4):"H"===r.label&&(l[n].rank=5e3),!l[n].vec.normalize())throw new Error("zero bond length");if(o.type===u.Bond.PATTERN.TYPE.TRIPLE)throw new Error("non-single bonds not allowed near stereocenter");if(o.type===u.Bond.PATTERN.TYPE.AROMATIC)throw new Error("aromatic bonds not allowed near stereocenter");o.type===u.Bond.PATTERN.TYPE.DOUBLE&&p++},this),r.allowed_stereocenters.find(function(t){return t.elem==e.label&&t.charge==e.charge&&t.degree==i&&t.n_double_bonds==p&&(a=t.implicit_degree,!0)},this),-1===a)throw new Error("unknown stereocenter configuration: "+e.label+", charge "+e.charge+", "+i+" bonds ("+p+" double)");if(4===i&&d>1)throw new Error(d+" hydrogens near stereocenter");if(3===i&&4==a&&d>0)throw new Error("have hydrogen(s) besides implicit hydrogen near stereocenter");if(4===i){l[0].rank>l[1].rank&&o(l,0,1),l[1].rank>l[2].rank&&o(l,1,2),l[2].rank>l[3].rank&&o(l,2,3),l[1].rank>l[2].rank&&o(l,1,2),l[0].rank>l[1].rank&&o(l,0,1),l[1].rank>l[2].rank&&o(l,1,2);for(var h=-1,m=-1,g=-1,v=-1,b=0,y=0;y<4;y++){var _=this.getBondStereo(t,l[y].edge_idx);if(_==u.Bond.PATTERN.STEREO.UP||_==u.Bond.PATTERN.STEREO.DOWN){h=y,b=_;break}}if(-1==h)throw new Error("none of 4 bonds going from stereocenter is stereobond");var x,w;if(-1==m&&(x=r.xyzzy(l[h].vec,l[(h+1)%4].vec,l[(h+2)%4].vec),w=r.xyzzy(l[h].vec,l[(h+1)%4].vec,l[(h+3)%4].vec),x+w!=3&&x+w!=12||(m=(h+1)%4,g=(h+2)%4,v=(h+3)%4)),-1==m&&(x=r.xyzzy(l[h].vec,l[(h+2)%4].vec,l[(h+1)%4].vec),w=r.xyzzy(l[h].vec,l[(h+2)%4].vec,l[(h+3)%4].vec),x+w!=3&&x+w!=12||(m=(h+2)%4,g=(h+1)%4,v=(h+3)%4)),-1==m&&(x=r.xyzzy(l[h].vec,l[(h+3)%4].vec,l[(h+1)%4].vec),w=r.xyzzy(l[h].vec,l[(h+3)%4].vec,l[(h+2)%4].vec),x+w!=3&&x+w!=12||(m=(h+3)%4,g=(h+2)%4,v=(h+1)%4)),-1==m)throw new Error("internal error: can not find opposite bond");if(b==u.Bond.PATTERN.STEREO.UP&&this.getBondStereo(t,l[m].edge_idx)==u.Bond.PATTERN.STEREO.DOWN)throw new Error("stereo types of the opposite bonds mismatch");if(b==u.Bond.PATTERN.STEREO.DOWN&&this.getBondStereo(t,l[m].edge_idx)==u.Bond.PATTERN.STEREO.UP)throw new Error("stereo types of the opposite bonds mismatch");if(b==this.getBondStereo(t,l[g].edge_idx))throw new Error("stereo types of non-opposite bonds match");if(b==this.getBondStereo(t,l[v].edge_idx))throw new Error("stereo types of non-opposite bonds match");f=3==h||3==m?b:b==u.Bond.PATTERN.STEREO.UP?u.Bond.PATTERN.STEREO.DOWN:u.Bond.PATTERN.STEREO.UP,T=r.sign(l[0].vec,l[1].vec,l[2].vec),f==u.Bond.PATTERN.STEREO.UP&&T>0||f==u.Bond.PATTERN.STEREO.DOWN&&T<0?(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[1].nei_idx,c.pyramid[2]=l[2].nei_idx):(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[2].nei_idx,c.pyramid[2]=l[1].nei_idx),c.pyramid[3]=l[3].nei_idx}else if(3===i){l[0].rank>l[1].rank&&o(l,0,1),l[1].rank>l[2].rank&&o(l,1,2),l[0].rank>l[1].rank&&o(l,0,1);var S=this.getBondStereo(t,l[0].edge_idx),O=this.getBondStereo(t,l[1].edge_idx),A=this.getBondStereo(t,l[2].edge_idx),E=0,j=0;if(E+=S===u.Bond.PATTERN.STEREO.UP?1:0,E+=O===u.Bond.PATTERN.STEREO.UP?1:0,E+=A===u.Bond.PATTERN.STEREO.UP?1:0,j+=S===u.Bond.PATTERN.STEREO.DOWN?1:0,j+=O===u.Bond.PATTERN.STEREO.DOWN?1:0,j+=A===u.Bond.PATTERN.STEREO.DOWN?1:0,4==a){if(3==E)throw new Error("all 3 bonds up near stereoatom");if(3==j)throw new Error("all 3 bonds down near stereoatom");if(0==E&&0==j)throw new Error("no up/down bonds near stereoatom -- indefinite case");if(1==E&&1==j)throw new Error("one bond up, one bond down -- indefinite case");if(b=0,2==E)f=u.Bond.PATTERN.STEREO.DOWN;else if(2==j)f=u.Bond.PATTERN.STEREO.UP;else{for(h=-1,g=-1,v=-1,y=0;y<3;y++)if((C=this.getBondStereo(t,l[y].edge_idx))==u.Bond.PATTERN.STEREO.UP||C==u.Bond.PATTERN.STEREO.DOWN){h=y,b=C,g=(y+1)%3,v=(y+2)%3;break}if(-1==h)throw new Error("internal error: can not find up or down bond");var P=r.xyzzy(l[g].vec,l[v].vec,l[h].vec);if(3==P||4==P)throw new Error("degenerate case for 3 bonds near stereoatom");f=1==P?b:b==u.Bond.PATTERN.STEREO.UP?u.Bond.PATTERN.STEREO.DOWN:u.Bond.PATTERN.STEREO.UP}var T=r.sign(l[0].vec,l[1].vec,l[2].vec);f==u.Bond.PATTERN.STEREO.UP&&T>0||f==u.Bond.PATTERN.STEREO.DOWN&&T<0?(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[1].nei_idx,c.pyramid[2]=l[2].nei_idx):(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[2].nei_idx,c.pyramid[2]=l[1].nei_idx),c.pyramid[3]=-1}else{var C;if(j>0&&E>0)throw new Error("one bond up, one bond down -- indefinite case");if(0==j&&0==E)throw new Error("no up-down bonds attached to stereocenter");C=E>0?1:-1,1!==r.xyzzy(l[0].vec,l[1].vec,l[2].vec)&&1!==r.xyzzy(l[0].vec,l[2].vec,l[1].vec)&&1!==r.xyzzy(l[2].vec,l[1].vec,l[0].vec)||(C=-C),T=r.sign(l[0].vec,l[1].vec,l[2].vec),T==C?(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[2].nei_idx,c.pyramid[2]=l[1].nei_idx):(c.pyramid[0]=l[0].nei_idx,c.pyramid[1]=l[1].nei_idx,c.pyramid[2]=l[2].nei_idx),c.pyramid[3]=-1}}this.atoms.set(t,c)},r.prototype.getBondStereo=function(t,e){var n=this.molecule.bonds.get(e);return t!=n.begin?0:n.stereo},r.xyzzy=function(t,e,n){var r=s.cross(t,e),o=s.dot(t,e),i=s.cross(t,n),a=s.dot(t,n);if(Math.abs(r)<.001){if(Math.abs(i)<.001)throw new Error("degenerate case -- bonds overlap");return i>0?4:8}return r*i<-1e-6?2:a<o?2:1},r.sign=function(t,e,n){var r=(t.x-n.x)*(e.y-n.y)-(t.y-n.y)*(e.x-n.x);if(r>.001)return 1;if(r<-.001)return-1;throw new Error("degenerate triangle")},r.isPyramidMappingRigid=function(t){var e=t.slice(),n=!0;return e[0]>e[1]&&(o(e,0,1),n=!n),e[1]>e[2]&&(o(e,1,2),n=!n),e[2]>e[3]&&(o(e,2,3),n=!n),e[1]>e[2]&&(o(e,1,2),n=!n),e[0]>e[1]&&(o(e,0,1),n=!n),e[1]>e[2]&&(o(e,1,2),n=!n),n},e.exports=r},{"../../util/map":653,"../../util/set":656,"../../util/vec2":657,"../struct":533}],530:[function(t,e,n){"use strict";function r(t){var e=r.attrGetDefault;console.assert(t||"label"in t,"label must be specified!"),this.label=t.label,this.fragment="fragment"in t?t.fragment:-1,this.pseudo=t.pseudo||a(t.label),i(this,t,"alias",e("alias")),i(this,t,"isotope",e("isotope")),i(this,t,"radical",e("radical")),i(this,t,"charge",e("charge")),i(this,t,"rglabel",e("rglabel")),i(this,t,"attpnt",e("attpnt")),i(this,t,"explicitValence",e("explicitValence")),this.valence=0,this.implicitH=0,this.pp=t.pp?new s(t.pp):new s,this.sgs={},i(this,t,"ringBondCount",e("ringBondCount")),i(this,t,"substitutionCount",e("substitutionCount")),i(this,t,"unsaturatedAtom",e("unsaturatedAtom")),i(this,t,"hCount",e("hCount")),i(this,t,"aam",e("aam")),i(this,t,"invRet",e("invRet")),i(this,t,"exactChangeFlag",e("exactChangeFlag")),i(this,t,"rxnFragmentType",-1),this.atomList=t.atomList?new c(t.atomList):null,this.neighbors=[],this.badConn=!1}function o(t){return(t-=0)===r.PATTERN.RADICAL.NONE?0:t===r.PATTERN.RADICAL.DOUPLET?1:t===r.PATTERN.RADICAL.SINGLET||t===r.PATTERN.RADICAL.TRIPLET?2:void console.assert(!1,"Unknown radical value")}function i(t,e,n,r){t[n]=void 0!==e[n]?e[n]:r}function a(t){return u.map[t]||"L"===t||"L#"===t||"R#"===t?null:t}var s=t("../../util/vec2"),u=t("../element"),c=t("./atomlist");r.getAttrHash=function(t){var e={};for(var n in r.attrlist)void 0!==t[n]&&(e[n]=t[n]);return e},r.attrGetDefault=function(t){if(t in r.attrlist)return r.attrlist[t];console.assert(!1,"Attribute unknown")},r.PATTERN={RADICAL:{NONE:0,SINGLET:1,DOUPLET:2,TRIPLET:3}},r.attrlist={alias:null,label:"C",pseudo:null,isotope:0,radical:0,charge:0,explicitValence:-1,ringBondCount:0,substitutionCount:0,unsaturatedAtom:0,hCount:0,atomList:null,invRet:0,exactChangeFlag:0,rglabel:null,attpnt:null,aam:0},r.prototype.clone=function(t){var e=new r(this);return t&&this.fragment in t&&(e.fragment=t[this.fragment]),e},r.prototype.isQuery=function(){return null!=this.atomList||"A"===this.label||this.attpnt||this.hCount},r.prototype.pureHydrogen=function(){return"H"===this.label&&0===this.isotope},r.prototype.isPlainCarbon=function(){return"C"===this.label&&0===this.isotope&&0==this.radical&&0==this.charge&&this.explicitValence<0&&0==this.ringBondCount&&0==this.substitutionCount&&0==this.unsaturatedAtom&&0==this.hCount&&!this.atomList},r.prototype.isPseudo=function(){return!this.atomList&&!this.rglabel&&!u.map[this.label]},r.prototype.hasRxnProps=function(){return!!(this.invRet||this.exactChangeFlag||null!=this.attpnt||this.aam)},r.prototype.calcValence=function(t){var e=this,n=e.charge,r=e.label;if(e.isQuery())return this.implicitH=0,!0;var i=u.map[r];if(void 0===i)return this.implicitH=0,!0;var a=u[i].group,s=o(e.radical),c=t,l=0,f=Math.abs(n);return 1===a?"H"!==r&&"Li"!==r&&"Na"!==r&&"K"!==r&&"Rb"!==r&&"Cs"!==r&&"Fr"!==r||(c=1,l=1-s-t-f):2===a?t+s+f===2||t+s+f===0?c=2:l=-1:3===a?"B"===r||"Al"===r||"Ga"===r||"In"===r?-1===n?(c=4,l=4-s-t):(c=3,l=3-s-t-f):"Tl"===r&&(-1===n?s+t<=2?(c=2,l=2-s-t):(c=4,l=4-s-t):-2===n?s+t<=3?(c=3,l=3-s-t):(c=5,l=5-s-t):s+t+f<=1?(c=1,l=1-s-t-f):(c=3,l=3-s-t-f)):4===a?"C"===r||"Si"===r||"Ge"===r?(c=4,l=4-s-t-f):"Sn"!==r&&"Pb"!==r||(t+s+f<=2?(c=2,l=2-s-t-f):(c=4,l=4-s-t-f)):5===a?"N"===r||"P"===r?1===n?(c=4,l=4-s-t):2===n?(c=3,l=3-s-t):"N"===r||s+t+f<=3?(c=3,l=3-s-t-f):(c=5,l=5-s-t-f):"Bi"!==r&&"Sb"!==r&&"As"!==r||(1===n?s+t<=2&&"As"!==r?(c=2,l=2-s-t):(c=4,l=4-s-t):2===n?(c=3,l=3-s-t):s+t<=3?(c=3,l=3-s-t-f):(c=5,l=5-s-t-f)):6===a?"O"===r?n>=1?(c=3,l=3-s-t):(c=2,l=2-s-t-f):"S"===r||"Se"===r||"Po"===r?1===n?t<=3?(c=3,l=3-s-t):(c=5,l=5-s-t):t+s+f<=2?(c=2,l=2-s-t-f):t+s+f<=4?(c=4,l=4-s-t-f):(c=6,l=6-s-t-f):"Te"===r&&(-1===n?t<=2&&(c=2,l=2-s-t-f):0!==n&&2!==n||(t<=2?(c=2,l=2-s-t-f):t<=4?(c=4,l=4-s-t-f):0===n&&t<=6?(c=6,l=6-s-t-f):l=-1)):7===a?"F"===r?(c=1,l=1-s-t-f):"Cl"!==r&&"Br"!==r&&"I"!==r&&"At"!==r||(1===n?t<=2?(c=2,l=2-s-t):(3===t||5===t||t>=7)&&(l=-1):0===n&&(t<=1?(c=1,l=1-s-t):2===t||4===t||6===t?1===s?(c=t,l=0):l=-1:t>7&&(l=-1))):8===a&&(t+s+f===0?c=1:l=-1),this.valence=c,this.implicitH=l,!(this.implicitH<0)||(this.valence=t,this.implicitH=0,this.badConn=!0,!1)},r.prototype.calcValenceMinusHyd=function(t){var e=this,n=e.charge,r=e.label,i=u.map[r];if(null===i&&console.assert("Element "+r+" unknown"),i<0)return this.implicitH=0,null;var a=u[i].group,s=o(e.radical);if(3===a){if(("B"===r||"Al"===r||"Ga"===r||"In"===r)&&-1===n&&s+t<=4)return s+t}else if(5===a){if("N"===r||"P"===r){if(1===n)return s+t;if(2===n)return s+t}else if("Sb"===r||"Bi"===r||"As"===r){if(1===n)return s+t;if(2===n)return s+t}}else if(6===a){if("O"===r){if(n>=1)return s+t}else if(("S"===r||"Se"===r||"Po"===r)&&1===n)return s+t}else if(7===a&&("Cl"===r||"Br"===r||"I"===r||"At"===r)&&1===n)return s+t;return s+t+Math.abs(n)},e.exports=r},{"../../util/vec2":657,"../element":516,"./atomlist":531}],531:[function(t,e,n){"use strict";function r(t){console.assert(t&&"notList"in t&&"ids"in t,"'notList' and 'ids' must be specified!"),this.notList=t.notList,this.ids=t.ids}var o=t("../element");r.prototype.labelList=function(){for(var t=[],e=0;e<this.ids.length;++e)t.push(o[this.ids[e]].label);return t},r.prototype.label=function(){var t="["+this.labelList().join(",")+"]";return this.notList&&(t="!"+t),t},r.prototype.equals=function(t){return this.notList==t.notList&&(this.ids||[]).sort().toString()===(t.ids||[]).sort().toString()},e.exports=r},{"../element":516}],532:[function(t,e,n){"use strict";function r(t){console.assert(t&&"begin"in t&&"end"in t&&"type"in t,"'begin', 'end' and 'type' properties must be specified!"),this.begin=t.begin,this.end=t.end,this.type=t.type,this.xxx=t.xxx||"",this.stereo=r.PATTERN.STEREO.NONE,this.topology=r.PATTERN.TOPOLOGY.EITHER,this.reactingCenterStatus=0,this.hb1=null,this.hb2=null,this.len=0,this.sb=0,this.sa=0,this.angle=0,t.stereo&&(this.stereo=t.stereo),t.topology&&(this.topology=t.topology),t.reactingCenterStatus&&(this.reactingCenterStatus=t.reactingCenterStatus),this.center=new o}var o=t("../../util/vec2");r.PATTERN={TYPE:{SINGLE:1,DOUBLE:2,TRIPLE:3,AROMATIC:4,SINGLE_OR_DOUBLE:5,SINGLE_OR_AROMATIC:6,DOUBLE_OR_AROMATIC:7,ANY:8},STEREO:{NONE:0,UP:1,EITHER:4,DOWN:6,CIS_TRANS:3},TOPOLOGY:{EITHER:0,RING:1,CHAIN:2},REACTING_CENTER:{NOT_CENTER:-1,UNMARKED:0,CENTER:1,UNCHANGED:2,MADE_OR_BROKEN:4,ORDER_CHANGED:8,MADE_OR_BROKEN_AND_CHANGED:12}},r.attrlist={type:r.PATTERN.TYPE.SINGLE,stereo:r.PATTERN.STEREO.NONE,topology:r.PATTERN.TOPOLOGY.EITHER,reactingCenterStatus:0},r.getAttrHash=function(t){var e={};for(var n in r.attrlist)void 0!==t[n]&&(e[n]=t[n]);return e},r.attrGetDefault=function(t){if(t in r.attrlist)return r.attrlist[t];console.error("Attribute unknown")},r.prototype.hasRxnProps=function(){return!!this.reactingCenterStatus},r.prototype.getCenter=function(t){var e=t.atoms.get(this.begin).pp,n=t.atoms.get(this.end).pp;return o.lc2(e,.5,n,.5)},r.prototype.getDir=function(t){var e=t.atoms.get(this.begin).pp;return t.atoms.get(this.end).pp.sub(e).normalized()},r.prototype.clone=function(t){var e=new r(this);return t&&(e.begin=t[e.begin],e.end=t[e.end]),e},r.prototype.findOtherEnd=function(t){return t==this.begin?this.end:t==this.end?this.begin:void console.error("bond end not found")},e.exports=r},{"../../util/vec2":657}],533:[function(t,e,n){"use strict";function r(){this.atoms=new l,this.bonds=new l,this.sgroups=new l,this.halfBonds=new c,this.loops=new l,this.isChiral=!1,this.isReaction=!1,this.rxnArrows=new l,this.rxnPluses=new l,this.frags=new l,this.rgroups=new c,this.name="",this.sGroupForest=new y(this)}
function o(t,e,n){console.assert(3===arguments.length,"Invalid parameter number!"),this.begin=t-0,this.end=e-0,this.bid=n-0,this.dir=new p,this.norm=new p,this.ang=0,this.p=new p,this.loop=-1,this.contra=-1,this.next=-1,this.leftSin=0,this.leftCos=0,this.leftNeighbor=0,this.rightSin=0,this.rightCos=0,this.rightNeighbor=0}function i(t,e,n){this.hbs=t,this.dblBonds=0,this.aromatic=!0,this.convex=n||!1,t.forEach(function(t){var n=e.bonds.get(e.halfBonds.get(t).bid);n.type!=g.PATTERN.TYPE.AROMATIC&&(this.aromatic=!1),n.type==g.PATTERN.TYPE.DOUBLE&&this.dblBonds++},this)}function a(t){t=t||{},this.pp=t.pp?new p(t.pp):new p}function s(t){t=t||{},this.pp=t.pp?new p(t.pp):new p}function u(t,e){for(var n=0;n<t.length;++n)if(t[n]===e)return!1;return t.push(e),!0}var c=t("../../util/map"),l=t("../../util/pool"),f=t("../../util/set"),p=t("../../util/vec2"),d=t("../element"),h=t("./atom"),m=t("./atomlist"),g=t("./bond"),v=t("./sgroup"),b=t("./rgroup"),y=t("./sgforest");r.prototype.hasRxnProps=function(){return this.atoms.find(function(t,e){return e.hasRxnProps()},this)>=0||this.bonds.find(function(t,e){return e.hasRxnProps()},this)>=0},r.prototype.hasRxnArrow=function(){return this.rxnArrows.count()>0},r.prototype.getSGroupsInAtomSet=function(t){var e={};t.forEach(function(t){f.list(this.atoms.get(t).sgs).forEach(function(t){e[t]=e[t]?e[t]+1:1},this)},this);var n=[];for(var r in e){var o=parseInt(r,10),i=this.sgroups.get(o),a=v.getAtoms(this,i);e[r]===a.length&&n.push(o)}return n},r.prototype.isBlank=function(){return 0===this.atoms.count()&&0===this.rxnArrows.count()&&0===this.rxnPluses.count()&&!this.isChiral},r.prototype.toLists=function(){var t={},e=[];this.atoms.each(function(n,r){t[n]=e.length,e.push(r)});var n=[];return this.bonds.each(function(e,r){var o=new g(r);o.begin=t[r.begin],o.end=t[r.end],n.push(o)}),{atoms:e,bonds:n}},r.prototype.clone=function(t,e,n,o){var i=new r;return this.mergeInto(i,t,e,n,!1,o)},r.prototype.getScaffold=function(){var t=f.empty();return this.atoms.each(function(e){f.add(t,e)},this),this.rgroups.each(function(e,n){n.frags.each(function(e,n){this.atoms.each(function(e,r){r.fragment===n&&f.remove(t,e)},this)},this)},this),this.clone(t)},r.prototype.getFragmentIds=function(t){var e=f.empty();return this.atoms.each(function(n,r){r.fragment===t&&f.add(e,n)}),e},r.prototype.getFragment=function(t){return this.clone(this.getFragmentIds(t))},r.prototype.mergeInto=function(t,e,n,r,o,i){e=e||f.keySetInt(this.atoms),n=n||f.keySetInt(this.bonds),n=f.filter(n,function(t){var n=this.bonds.get(t);return f.contains(e,n.begin)&&f.contains(e,n.end)},this);var a={};this.atoms.each(function(t,n){f.contains(e,t)&&(a[n.fragment]=1)});var s={};this.frags.each(function(e,n){a[e]&&(s[e]=t.frags.add(Object.assign({},n)))});var u=[];this.rgroups.each(function(e,n){var r=o;if(r||(n.frags.each(function(t,e){u.push(e),a[e]&&(r=!0)}),r)){var i=t.rgroups.get(e);i?n.frags.each(function(t,e){u.push(e),a[e]&&i.frags.add(s[e])}):t.rgroups.set(e,n.clone(s))}}),void 0!==i&&null!==i||(i={}),this.atoms.each(function(n,r){f.contains(e,n)&&-1===u.indexOf(r.fragment)&&(i[n]=t.atoms.add(r.clone(s)))}),this.atoms.each(function(n,r){f.contains(e,n)&&-1!==u.indexOf(r.fragment)&&(i[n]=t.atoms.add(r.clone(s)))});var c={};return this.bonds.each(function(e,r){f.contains(n,e)&&(c[e]=t.bonds.add(r.clone(i)))}),this.sgroups.each(function(n,r){var o;for(o=0;o<r.atoms.length;++o)if(!f.contains(e,r.atoms[o]))return;r=v.clone(r,i,c);var a=t.sgroups.add(r);for(r.id=a,o=0;o<r.atoms.length;++o)f.add(t.atoms.get(r.atoms[o]).sgs,a);"DAT"===r.type?t.sGroupForest.insert(r.id,-1,[]):t.sGroupForest.insert(r.id)}),t.isChiral=this.isChiral,r||(t.isReaction=this.isReaction,this.rxnArrows.each(function(e,n){t.rxnArrows.add(n.clone())}),this.rxnPluses.each(function(e,n){t.rxnPluses.add(n.clone())})),t},r.prototype.findBondId=function(t,e){var n=-1;return this.bonds.find(function(r,o){return(o.begin===t&&o.end===e||o.begin===e&&o.end===t)&&(n=r,!0)},this),n},r.prototype.initNeighbors=function(){this.atoms.each(function(t,e){e.neighbors=[]}),this.bonds.each(function(t,e){var n=this.atoms.get(e.begin),r=this.atoms.get(e.end);n.neighbors.push(e.hb1),r.neighbors.push(e.hb2)},this)},r.prototype.bondInitHalfBonds=function(t,e){e=e||this.bonds.get(t),e.hb1=2*t,e.hb2=2*t+1,this.halfBonds.set(e.hb1,new o(e.begin,e.end,t)),this.halfBonds.set(e.hb2,new o(e.end,e.begin,t));var n=this.halfBonds.get(e.hb1),r=this.halfBonds.get(e.hb2);n.contra=e.hb2,r.contra=e.hb1},r.prototype.halfBondUpdate=function(t){var e=this.halfBonds.get(t),n=this.atoms.get(e.begin).pp,r=this.atoms.get(e.end).pp,o=p.diff(r,n).normalized();e.dir=p.dist(r,n)>1e-4?o:new p(1,0),e.norm=e.dir.turnLeft(),e.ang=e.dir.oxAngle(),e.loop<0&&(e.loop=-1)},r.prototype.initHalfBonds=function(){this.halfBonds.clear(),this.bonds.each(this.bondInitHalfBonds,this)},r.prototype.setHbNext=function(t,e){this.halfBonds.get(this.halfBonds.get(t).contra).next=e},r.prototype.halfBondSetAngle=function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);r.rightCos=n.leftCos=p.dot(r.dir,n.dir),r.rightSin=n.leftSin=p.cross(r.dir,n.dir),n.leftNeighbor=e,r.rightNeighbor=t},r.prototype.atomAddNeighbor=function(t){var e=this.halfBonds.get(t),n=this.atoms.get(e.begin),r=0;for(r=0;r<n.neighbors.length&&!(this.halfBonds.get(n.neighbors[r]).ang>e.ang);++r);n.neighbors.splice(r,0,t);var o=n.neighbors[(r+1)%n.neighbors.length],i=n.neighbors[(r+n.neighbors.length-1)%n.neighbors.length];this.setHbNext(i,t),this.setHbNext(t,o),this.halfBondSetAngle(t,i),this.halfBondSetAngle(o,t)},r.prototype.atomSortNeighbors=function(t){var e=this.atoms.get(t),n=this.halfBonds;e.neighbors=e.neighbors.sort(function(t,e){return n.get(t).ang-n.get(e).ang});var r;for(r=0;r<e.neighbors.length;++r)this.halfBonds.get(this.halfBonds.get(e.neighbors[r]).contra).next=e.neighbors[(r+1)%e.neighbors.length];for(r=0;r<e.neighbors.length;++r)this.halfBondSetAngle(e.neighbors[(r+1)%e.neighbors.length],e.neighbors[r])},r.prototype.sortNeighbors=function(t){function e(t){this.atomSortNeighbors(t)}t?t.forEach(e,this):this.atoms.each(e,this)},r.prototype.atomUpdateHalfBonds=function(t){for(var e=this.atoms.get(t).neighbors,n=0;n<e.length;++n){var r=e[n];this.halfBondUpdate(r),this.halfBondUpdate(this.halfBonds.get(r).contra)}},r.prototype.updateHalfBonds=function(t){function e(t){this.atomUpdateHalfBonds(t)}t?t.forEach(e,this):this.atoms.each(e,this)},r.prototype.sGroupsRecalcCrossBonds=function(){this.sgroups.each(function(t,e){e.xBonds=[],e.neiAtoms=[]},this),this.bonds.each(function(t,e){var n=this.atoms.get(e.begin),r=this.atoms.get(e.end);f.each(n.sgs,function(n){if(!f.contains(r.sgs,n)){var o=this.sgroups.get(n);o.xBonds.push(t),u(o.neiAtoms,e.end)}},this),f.each(r.sgs,function(r){if(!f.contains(n.sgs,r)){var o=this.sgroups.get(r);o.xBonds.push(t),u(o.neiAtoms,e.begin)}},this)},this)},r.prototype.sGroupDelete=function(t){for(var e=this.sgroups.get(t),n=0;n<e.atoms.length;++n)f.remove(this.atoms.get(e.atoms[n]).sgs,t);this.sGroupForest.remove(t),this.sgroups.remove(t)},r.prototype.atomSetPos=function(t,e){this.atoms.get(t).pp=e},r.prototype.rxnPlusSetPos=function(t,e){this.rxnPluses.get(t).pp=e},r.prototype.rxnArrowSetPos=function(t,e){this.rxnArrows.get(t).pp=e},r.prototype.getCoordBoundingBox=function(t){function e(t){n?(n.min=p.min(n.min,t),n.max=p.max(n.max,t)):n={min:t,max:t}}var n=null,r=void 0===t;return this.atoms.each(function(n,o){(r||f.contains(t,n))&&e(o.pp)}),r&&(this.rxnPluses.each(function(t,n){e(n.pp)}),this.rxnArrows.each(function(t,n){e(n.pp)})),!n&&r&&(n={min:new p(0,0),max:new p(1,1)}),n},r.prototype.getCoordBoundingBoxObj=function(){function t(t){e?(e.min=p.min(e.min,t),e.max=p.max(e.max,t)):e={min:new p(t),max:new p(t)}}var e=null;return this.atoms.each(function(e,n){t(n.pp)}),e},r.prototype.getBondLengthData=function(){var t=0,e=0;return this.bonds.each(function(n,r){t+=p.dist(this.atoms.get(r.begin).pp,this.atoms.get(r.end).pp),e++},this),{cnt:e,totalLength:t}},r.prototype.getAvgBondLength=function(){var t=this.getBondLengthData();return t.cnt>0?t.totalLength/t.cnt:-1},r.prototype.getAvgClosestAtomDistance=function(){var t,e,n,r=0,o=0,i=this.atoms.keys();for(e=0;e<i.length;++e){for(t=-1,n=0;n<i.length;++n)n!=e&&(o=p.dist(this.atoms.get(i[n]).pp,this.atoms.get(i[e]).pp),(t<0||t>o)&&(t=o));r+=t}return i.length>0?r/i.length:-1},r.prototype.checkBondExists=function(t,e){var n=!1;return this.bonds.each(function(r,o){(o.begin==t&&o.end==e||o.end==t&&o.begin==e)&&(n=!0)},this),n},r.prototype.findConnectedComponent=function(t){for(var e={},n=[t],r=f.empty();n.length>0;)(function(){var t=n.pop();e[t]=1,f.add(r,t);for(var o=this.atoms.get(t),i=0;i<o.neighbors.length;++i){var a=this.halfBonds.get(o.neighbors[i]).end;f.contains(r,a)||n.push(a)}}).apply(this);return r},r.prototype.findConnectedComponents=function(t){this.halfBonds.count()||(this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(this.atoms.keys()),this.sortNeighbors(this.atoms.keys()));var e={};this.atoms.each(function(t){e[t]=-1},this);var n=[];return this.atoms.each(function(r,o){if((t||o.fragment<0)&&e[r]<0){var i=this.findConnectedComponent(r);n.push(i),f.each(i,function(t){e[t]=1},this)}},this),n},r.prototype.markFragment=function(t){var e={},n=this.frags.add(e);f.each(t,function(t){this.atoms.get(t).fragment=n},this)},r.prototype.markFragmentByAtomId=function(t){this.markFragment(this.findConnectedComponent(t))},r.prototype.markFragments=function(){for(var t=this.findConnectedComponents(),e=0;e<t.length;++e)this.markFragment(t[e])},r.prototype.scale=function(t){1!=t&&(this.atoms.each(function(e,n){n.pp=n.pp.scaled(t)},this),this.rxnPluses.each(function(e,n){n.pp=n.pp.scaled(t)},this),this.rxnArrows.each(function(e,n){n.pp=n.pp.scaled(t)},this),this.sgroups.each(function(e,n){n.pp=n.pp?n.pp.scaled(t):null},this))},r.prototype.rescale=function(){var t=this.getAvgBondLength();t<0&&!this.isReaction&&(t=this.getAvgClosestAtomDistance()),t<.001&&(t=1);var e=1/t;this.scale(e)},r.prototype.loopHasSelfIntersections=function(t){for(var e=0;e<t.length;++e)for(var n=this.halfBonds.get(t[e]),r=this.atoms.get(n.begin).pp,o=this.atoms.get(n.end).pp,i=f.fromList([n.begin,n.end]),a=e+2;a<t.length;++a){var s=this.halfBonds.get(t[a]);if(!f.contains(i,s.begin)&&!f.contains(i,s.end)){var u=this.atoms.get(s.begin).pp,c=this.atoms.get(s.end).pp;if(p.segmentIntersection(r,o,u,c))return!0}}return!1},r.prototype.partitionLoop=function(t){var e=[],n=!0;t:for(;n;){for(var r={},o=0;o<t.length;++o){var i=t[o],a=this.halfBonds.get(i).begin,s=this.halfBonds.get(i).end;if(s in r){var u=r[s],c=t.slice(u,o+1);e.push(c),o<t.length&&t.splice(u,o-u+1);continue t}r[a]=o}n=!1,e.push(t)}return e},r.prototype.halfBondAngle=function(t,e){var n=this.halfBonds.get(t),r=this.halfBonds.get(e);return Math.atan2(p.cross(n.dir,r.dir),p.dot(n.dir,r.dir))},r.prototype.loopIsConvex=function(t){for(var e=0;e<t.length;++e){if(this.halfBondAngle(t[e],t[(e+1)%t.length])>0)return!1}return!0},r.prototype.loopIsInner=function(t){for(var e=2*Math.PI,n=0;n<t.length;++n){var r=t[n],o=t[(n+1)%t.length],i=this.halfBonds.get(o),a=this.halfBondAngle(r,o);i.contra==t[n]?e+=Math.PI:e+=a}return Math.abs(e)<Math.PI},r.prototype.findLoops=function(){var t,e,n,r,o=[],a=f.empty();return this.halfBonds.each(function(s,u){if(-1===u.loop)for(t=s,e=0,n=[];e<=this.halfBonds.count();t=this.halfBonds.get(t).next,++e){if(e>0&&t===s){var c=this.partitionLoop(n);c.forEach(function(t){this.loopIsInner(t)&&!this.loopHasSelfIntersections(t)?(r=Math.min.apply(Math,t),this.loops.set(r,new i(t,this,this.loopIsConvex(t)))):r=-2,t.forEach(function(t){this.halfBonds.get(t).loop=r,f.add(a,this.halfBonds.get(t).bid)},this),r>=0&&o.push(r)},this);break}n.push(t)}},this),{newLoops:o,bondsToMark:f.list(a)}},r.prototype.prepareLoopStructure=function(){this.initHalfBonds(),this.initNeighbors(),this.updateHalfBonds(this.atoms.keys()),this.sortNeighbors(this.atoms.keys()),this.findLoops()},r.prototype.atomAddToSGroup=function(t,e){v.addAtom(this.sgroups.get(t),e),f.add(this.atoms.get(e).sgs,t)},r.prototype.calcConn=function(t){for(var e=0,n=this.atoms.get(t),r=!1,o=!1,i=0;i<n.neighbors.length;++i){var a=this.halfBonds.get(n.neighbors[i]);switch(this.bonds.get(a.bid).type){case g.PATTERN.TYPE.SINGLE:e+=1;break;case g.PATTERN.TYPE.DOUBLE:e+=2;break;case g.PATTERN.TYPE.TRIPLE:e+=3;break;case g.PATTERN.TYPE.AROMATIC:e+=1,o=!0,this.loops.each(function(t,e){-1!=e.hbs.indexOf(n.neighbors[i])&&e.hbs.length%2==1&&(r=!0)},this);break;default:return-1}}return!o||n.hasImplicitH||r||(e+=1),e},r.prototype.calcImplicitHydrogen=function(t){var e=this.calcConn(t),n=this.atoms.get(t);if(n.badConn=!1,e<0||n.isQuery())return void(n.implicitH=0);if(n.explicitValence>=0){var r=d.map[n.label];n.implicitH=0,null!=r&&(n.implicitH=n.explicitValence-n.calcValenceMinusHyd(e),n.implicitH<0&&(n.implicitH=0,n.badConn=!0))}else n.calcValence(e)},r.prototype.setImplicitHydrogen=function(t){function e(t){this.calcImplicitHydrogen(t)}this.sgroups.each(function(t,e){"MRV_IMPLICIT_H"===e.data.fieldName&&(this.atoms.get(e.atoms[0]).hasImplicitH=!0)},this),t?t.forEach(e,this):this.atoms.each(e,this)},r.prototype.getComponents=function(){var t=this.findConnectedComponents(!0),e=[],n=null;this.rxnArrows.each(function(t,e){n=e.pp.x}),this.rxnPluses.each(function(t,n){e.push(n.pp.x)}),null!=n&&e.push(n),e.sort(function(t,e){return t-e});var r,o=[];for(r=0;r<t.length;++r){for(var i=this.getCoordBoundingBox(t[r]),a=p.lc2(i.min,.5,i.max,.5),s=0;a.x>e[s];)++s;o[s]=o[s]||{},f.mergeIn(o[s],t[r])}var u=[],c=[],l=[];for(r=0;r<o.length;++r)o[r]?(i=this.getCoordBoundingBox(o[r]),a=p.lc2(i.min,.5,i.max,.5),a.x<n?c.push(o[r]):l.push(o[r])):u.push("");return{reactants:c,products:l}},a.prototype.clone=function(){return new a(this)},s.prototype.clone=function(){return new s(this)},e.exports=Object.assign(r,{Atom:h,AtomList:m,Bond:g,SGroup:v,RGroup:b,RxnPlus:a,RxnArrow:s})},{"../../util/map":653,"../../util/pool":654,"../../util/set":656,"../../util/vec2":657,"../element":516,"./atom":530,"./atomlist":531,"./bond":532,"./rgroup":534,"./sgforest":535,"./sgroup":536}],534:[function(t,e,n){"use strict";function r(t){t=t||{},this.frags=new o,this.resth=t.resth||!1,this.range=t.range||"",this.ifthen=t.ifthen||0}var o=t("../../util/pool");r.prototype.getAttrs=function(){return{resth:this.resth,range:this.range,ifthen:this.ifthen}},r.findRGroupByFragment=function(t,e){var n;return t.each(function(t,r){r.frags.keyOf(e)&&(n=t)}),n},r.prototype.clone=function(t){var e=new r(this);return this.frags.each(function(n,r){e.frags.add(t?t[r]:r)}),e},e.exports=r},{"../../util/pool":654}],535:[function(t,e,n){"use strict";function r(t){this.parent=new o,this.children=new o,this.children.set(-1,[]),this.molecule=t}var o=t("../../util/map"),i=t("../../util/set");r.prototype.getSGroupsBFS=function(){for(var t=[],e=-1,n=[].slice.call(this.children.get(-1));n.length>0;)e=n.shift(),n=n.concat(this.children.get(e)),t.push(e);return t},r.prototype.getAtomSets=function(){return this.molecule.sgroups.map(function(t,e){return i.fromList(e.atoms)})},r.prototype.getAtomSetRelations=function(t,e){var n=new o,r=new o,a=this.getAtomSets();a.unset(t),a.each(function(t,o){r.set(t,i.subset(e,o)),n.set(t,i.subset(o,e)&&!i.eq(o,e))},this);var s=a.findAll(function(t){return!!r.get(t)&&!(this.children.get(t).findIndex(function(t){return r.get(t)},this)>=0)},this);return console.assert(s.length<=1,"We are here"),{children:a.findAll(function(t){return n.get(t)&&!n.get(this.parent.get(t))},this),parent:0===s.length?-1:s[0]}},r.prototype.getPathToRoot=function(t){for(var e=[],n=t;n>=0;n=this.parent.get(n))console.assert(e.indexOf(n)<0,"SGroupForest: loop detected"),e.push(n);return e},r.prototype.validate=function(){var t=this.getAtomSets();this.molecule.sgroups.each(function(t){this.getPathToRoot(t)},this);var e=!0;return this.parent.each(function(n,r){r>=0&&!i.subset(t.get(n),t.get(r))&&(e=!1)},this),this.children.each(function(n){for(var r=this.children.get(n),o=0;o<r.length;++o)for(var a=o+1;a<r.length;++a){var s=r[o],u=r[a],c=this.molecule.sgroups.get(s),l=this.molecule.sgroups.get(u);i.disjoint(t.get(s),t.get(u))||"DAT"==c.type||"DAT"==l.type||(e=!1)}},this),e},r.prototype.insert=function(t,e,n){console.assert(!this.parent.has(t),"sgid already present in the forest"),console.assert(!this.children.has(t),"sgid already present in the forest"),console.assert(this.validate(),"s-group forest invalid");var r=this.getAtomSets(),o=i.fromList(this.molecule.sgroups.get(t).atoms);if(!e||!n){var a=this.getAtomSetRelations(t,o,r);e=a.parent,n=a.children}return n.forEach(function(e){var n=this.children.get(this.parent.get(e)),r=n.indexOf(e);console.assert(r>=0&&n.indexOf(e,r+1)<0,"Assertion failed"),n.splice(r,1),this.parent.set(e,t)},this),this.children.set(t,n),this.parent.set(t,e),this.children.get(e).push(t),console.assert(this.validate(),"s-group forest invalid"),{parent:e,children:n}},r.prototype.remove=function(t){console.assert(this.parent.has(t),"sgid is not in the forest"),console.assert(this.children.has(t),"sgid is not in the forest"),console.assert(this.validate(),"s-group forest invalid");var e=this.parent.get(t);this.children.get(t).forEach(function(t){this.parent.set(t,e),this.children.get(e).push(t)},this);var n=this.children.get(e),r=n.indexOf(t);console.assert(r>=0&&n.indexOf(t,r+1)<0,"Assertion failed"),n.splice(r,1),this.children.unset(t),this.parent.unset(t),console.assert(this.validate(),"s-group forest invalid")},e.exports=r},{"../../util/map":653,"../../util/set":656}],536:[function(t,e,n){"use strict";function r(t){console.assert(t&&t in r.TYPES,"Invalid or unsupported s-group type"),this.type=t,this.id=-1,this.label=-1,this.bracketBox=null,this.bracketDir=new a(1,0),this.areas=[],this.highlight=!1,this.highlighting=null,this.selected=!1,this.selectionPlate=null,this.atoms=[],this.patoms=[],this.bonds=[],this.xBonds=[],this.neiAtoms=[],this.pp=null,this.data={mul:1,connectivity:"ht",name:"",subscript:"n",attached:!1,absolute:!0,showUnits:!1,nCharsToDisplay:-1,tagChar:"",daspPos:1,fieldType:"F",fieldName:"",fieldValue:"",units:"",query:"",queryOp:""}}var o=t("../../util/box2abs"),i=t("../../util/set"),a=t("../../util/vec2"),s=t("./atom"),u=t("./bond");r.TYPES={MUL:1,SRU:2,SUP:3,DAT:4,GEN:5},r.prototype.getAttr=function(t){return this.data[t]},r.prototype.getAttrs=function(){var t={};for(var e in this.data)this.data.hasOwnProperty(e)&&(t[e]=this.data[e]);return t},r.prototype.setAttr=function(t,e){var n=this.data[t];return this.data[t]=e,n},r.prototype.checkAttr=function(t,e){return this.data[t]==e},r.filterAtoms=function(t,e){for(var n=[],r=0;r<t.length;++r){var o=t[r];"number"!=typeof e[o]?n.push(o):e[o]>=0?n.push(e[o]):n.push(-1)}return n},r.removeNegative=function(t){for(var e=[],n=0;n<t.length;++n)t[n]>=0&&e.push(t[n]);return e},r.filter=function(t,e,n){e.atoms=r.removeNegative(r.filterAtoms(e.atoms,n))},r.clone=function(t,e){var n=new r(t.type);for(var o in t.data)n.data[o]=t.data[o];return n.atoms=t.atoms.map(function(t){return e[t]}),n.pp=t.pp,n.bracketBox=t.bracketBox,n.patoms=null,n.bonds=null,n.allAtoms=t.allAtoms,n},r.addAtom=function(t,e){t.atoms.push(e)},r.removeAtom=function(t,e){for(var n=0;n<t.atoms.length;++n)if(t.atoms[n]===e)return void t.atoms.splice(n,1);console.error("The atom is not found in the given s-group")},r.getCrossBonds=function(t,e,n,r){n.bonds.each(function(n,o){i.contains(r,o.begin)&&i.contains(r,o.end)?null!=t&&t.push(n):(i.contains(r,o.begin)||i.contains(r,o.end))&&null!=e&&e.push(n)},this)},r.bracketPos=function(t,e,n){var r=t.atoms;if(n&&2===n.length){var i=e.bonds.get(n[0]).getCenter(e),s=e.bonds.get(n[1]).getCenter(e);t.bracketDir=a.diff(s,i).normalized()}else t.bracketDir=new a(1,0);var u=t.bracketDir,c=null,l=[];r.forEach(function(t){var n=e.atoms.get(t),r=new a(n.pp),i=new a(.05*3,.05*3),s=new o(r,r).extend(i,i);l.push(s)},this),l.forEach(function(t){var e=null;[t.p0.x,t.p1.x].forEach(function(n){[t.p0.y,t.p1.y].forEach(function(t){var r=new a(n,t),i=new a(a.dot(r,u),a.dot(r,u.rotateSC(1,0)));e=null===e?new o(i,i):e.include(i)},this)},this),c=null===c?e:o.union(c,e)},this);var f=new a(.2,.4);null!==c&&(c=c.extend(f,f)),t.bracketBox=c},r.getBracketParameters=function(t,e,n,r,o,s){function u(t,e,n,r){this.c=t,this.d=e,this.n=e.rotateSC(1,0),this.w=n,this.h=r}var c=[];return e.length<2?function(){o=o||new a(1,0),s=s||o.rotateSC(1,0);var t=Math.min(.25,.3*r.sz().x),e=a.lc2(o,r.p0.x,s,.5*(r.p0.y+r.p1.y)),n=a.lc2(o,r.p1.x,s,.5*(r.p0.y+r.p1.y)),i=r.sz().y;c.push(new u(e,o.negated(),t,i),new u(n,o,t,i))}():2===e.length?function(){var n=t.bonds.get(e[0]),r=t.bonds.get(e[1]),o=n.getCenter(t),i=r.getCenter(t),s=a.diff(i,o).normalized(),l=s.negated();c.push(new u(o.addScaled(l,0),l,.25,1.5),new u(i.addScaled(s,0),s,.25,1.5))}():function(){for(var r=0;r<e.length;++r){var o=t.bonds.get(e[r]),a=o.getCenter(t),s=i.contains(n,o.begin)?o.getDir(t):o.getDir(t).negated();c.push(new u(a,s,.2,1))}}(),c},r.getObjBBox=function(t,e){console.assert(0!=t.length,"Atom list is empty");for(var n=e.atoms.get(t[0]).pp,r=new o(n,n),i=1;i<t.length;++i){var a=t[i],s=e.atoms.get(a),u=s.pp;r=r.include(u)}return r},r.getAtoms=function(t,e){if(!e.allAtoms)return e.atoms;var n=[];return t.atoms.each(function(t){n.push(t)}),n},r.getBonds=function(t,e){var n=r.getAtoms(t,e),o=[];return t.bonds.each(function(t,e){n.indexOf(e.begin)>=0&&n.indexOf(e.end)>=0&&o.push(t)}),o},r.prepareMulForSaving=function(t,e){t.atoms.sort(function(t,e){return t-e}),t.atomSet=i.fromList(t.atoms),t.parentAtomSet=i.clone(t.atomSet);var n=[],r=[];if(e.bonds.each(function(e,o){i.contains(t.parentAtomSet,o.begin)&&i.contains(t.parentAtomSet,o.end)?n.push(e):(i.contains(t.parentAtomSet,o.begin)||i.contains(t.parentAtomSet,o.end))&&r.push(e)},t),0!==r.length&&2!==r.length)throw{id:t.id,"error-type":"cross-bond-number",message:"Unsupported cross-bonds number"};var o=-1,a=-1,c=null;if(2===r.length){var l=e.bonds.get(r[0]);o=i.contains(t.parentAtomSet,l.begin)?l.begin:l.end;var f=e.bonds.get(r[1]);a=i.contains(t.parentAtomSet,f.begin)?f.begin:f.end,c=f}for(var p=null,d=a,h=[],m=0;m<t.data.mul-1;m++)if(p={},t.atoms.forEach(function(n){var r=e.atoms.get(n),o=e.atoms.add(new s(r));h.push(o),t.atomSet[o]=1,p[n]=o}),n.forEach(function(t){var n=e.bonds.get(t),r=new u(n);r.begin=p[r.begin],r.end=p[r.end],e.bonds.add(r)}),null!==c){var g=new u(c);g.begin=d,g.end=p[o],e.bonds.add(g),d=p[a]}if(d>=0){var v=e.bonds.get(r[1]);v.begin===a?v.begin=d:v.end=d}t.bonds=r,h.forEach(function(n){e.sGroupForest.getPathToRoot(t.id).reverse().forEach(function(t){e.atomAddToSGroup(t,n)})})},r.getMassCentre=function(t,e){for(var n=new a,r=0;r<e.length;++r)n=n.addScaled(t.atoms.get(e[r]).pp,1/e.length);return n},e.exports=r},{"../../util/box2abs":651,"../../util/set":656,"../../util/vec2":657,"./atom":530,"./bond":532}],537:[function(t,e,n){"use strict";function r(){this.operations=[]}function o(t,e,n){var r=et(e,n);return r.length>0&&(r.forEach(function(e){t.addOp(new pt.SGroupAtomRemove(e,n))}),!0)}function i(t,e,n){var r=e.molecule,o={};n.forEach(function(t){et(e,t).forEach(function(t){o[t]=o[t]?o[t]+1:1})});for(var i in o){var a=parseInt(i),s=e.sgroups.get(a).item;if(ht.SGroup.getAtoms(e.molecule,s).length===o[a]){var u=r.sgroups.get(a);t.mergeWith(L(a,u.getAttrs())),t.addOp(new pt.SGroupRemoveFromHierarchy(a)),t.addOp(new pt.SGroupDelete(a))}}}function a(t,e,n){var o=new r,i=t.molecule.sgroups.values().filter(function(t){return!t.data.attached&&!t.data.absolute});return 0===i.length?o:i.reduce(function(t,r){return 0===bt(r.atoms,e).length&&t.addOp(new pt.SGroupDataMove(r.id,n)),t},o)}function s(t,e,n){n=new ft(n);var o=new r,i=t.molecule,s=lt.empty(),u=lt.empty();if(e.atoms){var c=lt.fromList(e.atoms),l=[];t.bonds.each(function(t,e){return lt.contains(c,e.b.begin)&&lt.contains(c,e.b.end)?(l.push(t),void["hb1","hb2"].forEach(function(t){var n=i.halfBonds.get(e.b[t]).loop;n>=0&&lt.add(s,n)})):lt.contains(c,e.b.begin)?void lt.add(u,e.b.begin):void(lt.contains(c,e.b.end)&&lt.add(u,e.b.end))},this),l.forEach(function(t){return o.addOp(new pt.BondMove(t,n))}),lt.each(s,function(e){t.reloops.get(e)&&t.reloops.get(e).visel&&o.addOp(new pt.LoopMove(e,n))},this),e.atoms.forEach(function(t){return o.addOp(new pt.AtomMove(t,n,!lt.contains(u,t)))}),0===e.sgroupData.length&&o.mergeWith(a(t,e.atoms,n))}return e.rxnArrows&&e.rxnArrows.forEach(function(t){return o.addOp(new pt.RxnArrowMove(t,n,!0))}),e.rxnPluses&&e.rxnPluses.forEach(function(t){return o.addOp(new pt.RxnPlusMove(t,n,!0))}),e.sgroupData&&e.sgroupData.forEach(function(t){return o.addOp(new pt.SGroupDataMove(t,n))}),e.chiralFlags&&e.chiralFlags.forEach(function(){return o.addOp(new pt.ChiralFlagMove(n))}),o.perform(t)}function u(t,e,n,o){var i=new r;return("number"==typeof e?[e]:e).forEach(function(t){for(var e in ht.Atom.attrlist){var r;if(e in n)r=n[e];else{if(!o)continue;r=ht.Atom.attrGetDefault(e)}i.addOp(new pt.AtomAttr(t,e,r))}!o&&"label"in n&&null!=n.label&&"L#"!==n.label&&!n.atomList&&i.addOp(new pt.AtomAttr(t,"atomList",null))},this),i.perform(t)}function c(t,e,n,o,i){var a=new r;for(var s in ht.Bond.attrlist){var u;if(s in n)u=n[s];else{if(!i)continue;u=ht.Bond.attrGetDefault(s)}a.addOp(new pt.BondAttr(e,s,u))}return o&&a.mergeWith(E(t.molecule,e)),a.perform(t)}function l(t,e,n){n=Object.assign({},n);var o=new r;return n.fragment=o.addOp((new pt.FragmentAdd).perform(t)).frid,o.addOp(new pt.AtomAdd(n,e).perform(t)),o}function f(t,e,n,r){var o=e.molecule;if(r!=n&&"number"==typeof r){void 0!==ht.RGroup.findRGroupByFragment(o.rgroups,r)&&t.mergeWith(z(e,null,r)),o.atoms.each(function(o,i){i.fragment==r&&t.addOp(new pt.AtomAttr(o,"fragment",n).perform(e))}),t.addOp(new pt.FragmentDelete(r).perform(e))}}function p(t,e){var n=[],r=nt(t,e);tt(t,e).forEach(function(e){var o=nt(t,e.aid);ft.dist(r,o)<.1||n.push({id:e.aid,v:ft.diff(o,r)})}),n.sort(function(t,e){return Math.atan2(t.v.y,t.v.x)-Math.atan2(e.v.y,e.v.x)});var o,i,a=0,s=0;for(o=0;o<n.length;o++)i=ft.angle(n[o].v,n[(o+1)%n.length].v),i<0&&(i+=2*Math.PI),i>s&&(a=o,s=i);var u=new ft(1,0);if(n.length>0){if(1==n.length){s=-4*Math.PI/3;var c=tt(t,e)[0];if(Q(t,c.aid)>1){var l=[],f=nt(t,c.aid),p=ft.diff(r,f),d=Math.atan2(p.y,p.x);tt(t,c.aid).forEach(function(e){var n=nt(t,e.aid);if(!(e.bid==c.bid||ft.dist(f,n)<.1)){var r=ft.diff(n,f),o=Math.atan2(r.y,r.x)-d;o<0&&(o+=2*Math.PI),l.push(o)}}),l.sort(function(t,e){return t-e}),l[0]<=1.01*Math.PI&&l[l.length-1]<=1.01*Math.PI&&(s*=-1)}}i=s/2+Math.atan2(n[a].v.y,n[a].v.x),u=u.rotate(i)}u.add_(r);var h=mt.atom(t,u,null,.1);return h=null==h?{label:"C"}:h.id,{atom:h,pos:u}}function d(t,e,n,o,i,a){if(void 0===o){var s=p(t,n);o=s.atom,i=s.pos}var u=new r,c=null;if("number"!=typeof n)"number"==typeof o&&(c=J(t,o,"fragment"));else if(c=J(t,n,"fragment"),"number"==typeof o){var l=J(t,o,"fragment");f(u,t,c,l)}null==c&&(c=u.addOp((new pt.FragmentAdd).perform(t)).frid),"number"!=typeof n?(n.fragment=c,n=u.addOp(new pt.AtomAdd(n,i).perform(t)).data.aid,i=a):"*"===J(t,n,"label")&&u.addOp(new pt.AtomAttr(n,"label","C").perform(t)),"number"!=typeof o?(o.fragment=c,o=u.addOp(new pt.AtomAdd(o,i).perform(t)).data.aid,"number"==typeof n&&et(t,n).forEach(function(e){u.addOp(new pt.SGroupAtomAdd(e,o).perform(t))},this)):"*"===J(t,o,"label")&&u.addOp(new pt.AtomAttr(o,"label","C").perform(t));var d=u.addOp(new pt.BondAdd(n,o,e).perform(t)).data.bid;return u.operations.reverse(),[u,n,o,d]}function h(t,e){var n=new r;return t.molecule.rxnArrows.count()<1&&n.addOp(new pt.RxnArrowAdd(e).perform(t)),n}function m(t,e){var n=new r;return n.addOp(new pt.RxnArrowDelete(e)),n.perform(t)}function g(t,e){var n=new r,o=t.molecule;if(t.chiralFlags.count()<1){if(!e){var i=o.getCoordBoundingBox(),a=o.isBlank()?i.min.y+1:i.min.y-1;e=new ft(i.max.x,a)}n.addOp(new pt.ChiralFlagAdd(e).perform(t))}return n}function v(t){var e=new r;return e.addOp(new pt.ChiralFlagDelete),e.perform(t)}function b(t,e){var n=new r;return n.addOp(new pt.RxnPlusAdd(e).perform(t)),n}function y(t,e){var n=new r;return n.addOp(new pt.RxnPlusDelete(e)),n.perform(t)}function _(t,e){var n=new r,a=[],s=t.molecule.atoms.get(e).fragment;return tt(t,e).forEach(function(e){n.addOp(new pt.BondDelete(e.bid)),1==Q(t,e.aid)&&(o(n,t,e.aid)&&a.push(e.aid),n.addOp(new pt.AtomDelete(e.aid)))},this),o(n,t,e)&&a.push(e),n.addOp(new pt.AtomDelete(e)),i(n,t,a),n=n.perform(t),n.mergeWith(new w(t,s)),n}function x(t,e){var n=new r,a=t.molecule.bonds.get(e),s=t.molecule.atoms.get(a.begin).fragment,u=[];return n.addOp(new pt.BondDelete(e)),1==Q(t,a.begin)&&(o(n,t,a.begin)&&u.push(a.begin),n.addOp(new pt.AtomDelete(a.begin))),1==Q(t,a.end)&&(o(n,t,a.end)&&u.push(a.end),n.addOp(new pt.AtomDelete(a.end))),i(n,t,u),n=n.perform(t),n.mergeWith(new w(t,s)),n}function w(t,e){var n=new r,o=ht.RGroup.findRGroupByFragment(t.molecule.rgroups,e);return t.molecule.atoms.each(function(r,i){if(i.fragment===e){var a=n.addOp((new pt.FragmentAdd).perform(t)).frid;!function r(o){n.addOp(new pt.AtomAttr(o,"fragment",a).perform(t)),tt(t,o).forEach(function(n){t.molecule.atoms.get(n.aid).fragment===e&&r(n.aid)})}(r),o&&n.mergeWith(z(t,o,a))}}),-1!==e&&(n.mergeWith(z(t,0,e)),n.addOp(new pt.FragmentDelete(e).perform(t)),n.mergeWith(U(t,0,o))),n}function S(t,e){console.assert(!!e);var n=new r,a=[],s=[];e={atoms:e.atoms||[],bonds:e.bonds||[],rxnPluses:e.rxnPluses||[],rxnArrows:e.rxnArrows||[],sgroupData:e.sgroupData||[],chiralFlags:e.chiralFlags||[]};var u=new r;for(e.sgroupData.forEach(function(e){u.mergeWith(D(t,e))},this),e.atoms.forEach(function(n){tt(t,n).forEach(function(t){-1==e.bonds.indexOf(t.bid)&&(e.bonds=e.bonds.concat([t.bid]))},this)},this),e.bonds.forEach(function(r){n.addOp(new pt.BondDelete(r));var i=t.molecule.bonds.get(r),u=t.molecule.atoms.get(i.begin).fragment;s.indexOf(u)<0&&s.push(u),-1==e.atoms.indexOf(i.begin)&&1==Q(t,i.begin)&&(o(n,t,i.begin)&&a.push(i.begin),n.addOp(new pt.AtomDelete(i.begin))),-1==e.atoms.indexOf(i.end)&&1==Q(t,i.end)&&(o(n,t,i.end)&&a.push(i.end),n.addOp(new pt.AtomDelete(i.end)))},this),e.atoms.forEach(function(e){var r=t.molecule.atoms.get(e).fragment;s.indexOf(r)<0&&s.push(r),o(n,t,e)&&a.push(e),n.addOp(new pt.AtomDelete(e))},this),i(n,t,a),e.rxnArrows.forEach(function(t){n.addOp(new pt.RxnArrowDelete(t))},this),e.rxnPluses.forEach(function(t){n.addOp(new pt.RxnPlusDelete(t))},this),e.chiralFlags.forEach(function(t){n.addOp(new pt.ChiralFlagDelete(t))},this),n=n.perform(t);s.length>0;)n.mergeWith(new w(t,s.pop()));return n.mergeWith(u),n}function O(t,e,n){var a=arguments.length>3&&void 0!==arguments[3]?arguments[3]:[],s=arguments[4];if(e===n)return new r;var u=new r,c=J(t,e,"fragment"),l=J(t,n,"fragment");c!==l&&f(u,t,c,l);var p=new r;tt(t,e).forEach(function(e){var r,o,i=t.molecule.bonds.get(e.bid);i.begin===e.aid?(r=e.aid,o=n):(r=n,o=e.aid),n!==i.begin&&n!==i.end&&-1===t.molecule.findBondId(r,o)&&p.addOp(new pt.BondAdd(r,o,i)),a.includes(""+e.bid)||p.addOp(new pt.BondDelete(e.bid))},this);var d=ht.Atom.getAttrHash(t.molecule.atoms.get(e));1===Q(t,e)&&"*"===d.label&&(d.label="C");for(var h in d)d.hasOwnProperty(h)&&p.addOp(new pt.AtomAttr(n,h,d[h]));var m=o(p,t,e);return s||p.addOp(new pt.AtomDelete(e)),m&&i(p,t,[e]),p.perform(t).mergeWith(u)}function A(t,e){var n=new r,o=[],i=Object.keys(e);Object.entries(e).forEach(function(e){var a=ct(e,2),s=a[0],u=a[1],c=t.molecule.bonds.get(+s),l=t.molecule.bonds.get(+u),f=new r,p=dt.mergeBondsParams(t,c,l);if(p){var d=ht.Bond.getAttrHash(c);for(var h in d)d.hasOwnProperty(h)&&f.addOp(new pt.BondAttr(u,h,d[h]));f.addOp(new pt.BondDelete(+s)),f=f.perform(t),o.includes(c.begin)||o.push(c.begin),o.includes(c.end)||o.push(c.end),n=O(t,c.begin,p.cross?l.end:l.begin,i,!0).mergeWith(O(t,c.end,p.cross?l.begin:l.end,i,!0)).mergeWith(f).mergeWith(n)}});var a=new r;return o.forEach(function(t){return a.addOp(new pt.AtomDelete(t))}),a=a.perform(t),a.mergeWith(n)}function E(t,e){var n=t.bonds.get(e),o=new r;return o.addOp(new pt.BondDelete(e)),
o.addOp(new pt.BondAdd(n.end,n.begin,n)).data.bid=e,o}function j(t,e){return E(t.molecule,e).perform(t)}function P(t,e,n,o){var i=new r,a=o.molecule,s=(new pt.FragmentAdd).perform(t),u={};return a.atoms.each(function(r,a){var c,l=ht.Atom.getAttrHash(a);l.fragment=s.frid,i.addOp(c=new pt.AtomAdd(l,ft.diff(a.pp,o.xy0).rotate(n).add(e)).perform(t)),u[r]=c.data.aid}),a.bonds.each(function(e,n){i.addOp(new pt.BondAdd(u[n.begin],u[n.end],n).perform(t))}),i.operations.reverse(),i.addOp(s),i}function T(t,e,n){var o=new r;return e.forEach(function(e){o.addOp(new pt.SGroupAtomAdd(e,n).perform(t))},this),o}function C(t,e,n,o,i){var a=new r,s=i.molecule,c=t.molecule,l=c.atoms.get(e),f=e,h=null,m=et(t,e),g=J(t,e,"fragment"),v={},b=s.atoms.get(i.aid).pp;if(o){if(null==n){var y=p(t,e),_=d(t,{type:1},e,y.atom,y.pos.get_xy0());a=_[0],a.operations.reverse(),h=e=_[2]}else{var x;a.addOp(x=new pt.AtomAdd({label:"C",fragment:g},new ft(1,0).rotate(n).add(l.pp).get_xy0()).perform(t)),a.addOp(new pt.BondAdd(e,x.data.aid,{type:1}).perform(t)),h=e=x.data.aid,a.mergeWith(T(t,m,e))}var w=l;l=c.atoms.get(e);var S=dt.calcAngle(w.pp,l.pp)-i.angle0}else null==n&&(y=p(t,e),n=dt.calcAngle(l.pp,y.pos)),S=n-i.angle0;return s.atoms.each(function(n,r){var o=ht.Atom.getAttrHash(r);if(o.fragment=g,n==i.aid)a.mergeWith(u(t,e,o,!0)),v[n]=e;else{var s;s=ft.diff(r.pp,b).rotate(S).add(l.pp),a.addOp(x=new pt.AtomAdd(o,s.get_xy0()).perform(t)),v[n]=x.data.aid}v[n]-0!=f-0&&v[n]-0!=h-0&&a.mergeWith(T(t,m,v[n]))}),s.bonds.each(function(e,n){a.addOp(new pt.BondAdd(v[n.begin],v[n.end],n).perform(t))}),a.operations.reverse(),a}function R(t,e,n,o){var i,a,s=new r,l=n.molecule,f=t.molecule,p=f.bonds.get(e),d=f.atoms.get(p.begin),h=f.atoms.get(p.end),m=lt.list(lt.intersection(lt.fromList(et(t,p.begin)),lt.fromList(et(t,p.end)))),g=l.bonds.get(n.bid),v=J(t,p.begin,"fragment"),b={};o?(i=l.atoms.get(g.end),a=l.atoms.get(g.begin),b[g.end]=p.begin,b[g.begin]=p.end):(i=l.atoms.get(g.begin),a=l.atoms.get(g.end),b[g.begin]=p.begin,b[g.end]=p.end);var y=dt.calcAngle(d.pp,h.pp)-dt.calcAngle(i.pp,a.pp),_=ft.dist(d.pp,h.pp)/ft.dist(i.pp,a.pp);return l.atoms.each(function(e,n){var r=ht.Atom.getAttrHash(n);if(r.fragment=v,e==g.begin||e==g.end)return void s.mergeWith(u(t,b[e],r,!0));var o;o=ft.diff(n.pp,i.pp).rotate(y).scaled(_).add(d.pp);var a=mt.atom(t,o,null,.1);if(null==a){var c;s.addOp(c=new pt.AtomAdd(r,o).perform(t)),b[e]=c.data.aid,s.mergeWith(T(t,m,b[e]))}else b[e]=a.id,s.mergeWith(u(t,b[e],r,!0))}),l.bonds.each(function(e,n){var r=f.findBondId(b[n.begin],b[n.end]);-1==r?s.addOp(new pt.BondAdd(b[n.begin],b[n.end],n).perform(t)):s.mergeWith(c(t,r,g,!1,!0))}),s.operations.reverse(),s}function N(t,e,n,o,i){var a,s=Math.cos(Math.PI/6),u=Math.sin(Math.PI/6),c=new r;a=null!=i?J(t,i,"fragment"):c.addOp((new pt.FragmentAdd).perform(t)).frid;var l=-1;l=null!=i?i:c.addOp(new pt.AtomAdd({label:"C",fragment:a},e).perform(t)).data.aid,c.operations.reverse();for(var f=0;f<o;f++){var p=new ft(s*(f+1),1&f?0:u).rotate(n).add(e),h=mt.atom(t,p,null,.1),m=d(t,{},l,h?h.id:{},p);c=m[0].mergeWith(c),l=m[2]}return c}function k(t,e){var n=new r;return n.addOp(new pt.CanvasLoad(e)),n.perform(t)}function I(t,e,n){var o=t.sgroups.get(e).item,i=o.type;if(n&&n!=i){var a=[].slice.call(ht.SGroup.getAtoms(t.molecule,o)),s=o.getAttrs(),u=D(t,e);return F(t,n,a,s,e).mergeWith(u)}return new r}function B(t,e,n,o){var i=o.fieldValue;return"string"==typeof i||"DAT"!==e?r.fromSgroupAddition(t,e,n,o,t.molecule.sgroups.newId()):i.reduce(function(i,a){var s=Object.assign({},o);return s.fieldValue=a,i.mergeWith(r.fromSgroupAddition(t,e,n,s,t.molecule.sgroups.newId()))},new r)}function M(t,e,n){var o=new r;return Object.keys(n).forEach(function(t){return o.addOp(new pt.SGroupAttr(e,t,n[t]))}),o.perform(t)}function L(t,e){var n=new r;return Object.keys(e).forEach(function(r){return n.addOp(new pt.SGroupAttr(t,r,e[r]))}),n}function D(t,e){var n=new r,o=t.molecule,i=t.sgroups.get(e).item;if("SRU"===i.type){o.sGroupsRecalcCrossBonds();i.neiAtoms.forEach(function(e){"*"===J(t,e,"label")&&n.addOp(new pt.AtomAttr(e,"label","C"))},this)}var a=o.sgroups.get(e),s=ht.SGroup.getAtoms(o,a),u=a.getAttrs();n.addOp(new pt.SGroupRemoveFromHierarchy(e));for(var c=0;c<s.length;++c)n.addOp(new pt.SGroupAtomRemove(e,s[c]));return n.addOp(new pt.SGroupDelete(e)),n=n.perform(t),n.mergeWith(L(e,u)),n}function F(t,e,n,o,i,a){var s,u=new r;for(i=i-0===i?i:t.molecule.sgroups.newId(),u.addOp(new pt.SGroupCreate(i,e,a)),s=0;s<n.length;s++)u.addOp(new pt.SGroupAtomAdd(i,n[s]));if(u.addOp("DAT"!=e?new pt.SGroupAddToHierarchy(i):new pt.SGroupAddToHierarchy(i,-1,[])),u=u.perform(t),"SRU"===e){t.molecule.sGroupsRecalcCrossBonds();var c=new r;t.sgroups.get(i).item.neiAtoms.forEach(function(e){var n=t.atoms.get(e).a.isPlainCarbon();1==Q(t,e)&&n&&c.addOp(new pt.AtomAttr(e,"label","*"))},this),c=c.perform(t),c.mergeWith(u),u=c}return M(t,i,o).mergeWith(u)}function G(t,e,n){var o=new r;for(var i in n)n.hasOwnProperty(i)&&o.addOp(new pt.RGroupAttr(e,i,n[i]));return o.perform(t)}function z(t,e,n){var o=new r;return o.addOp(new pt.RGroupFragment(e,n)),o.perform(t)}function U(t,e,n){var o=new r;return t.molecule.rgroups.get(n)||o.addOp(new pt.UpdateIfThen(e,n)),o.perform(t)}function W(t){if(t.atoms.length){for(var e=1e50,n=e,r=-e,o=-n,i=0;i<t.atoms.length;i++)e=Math.min(e,t.atoms[i].pp.x),n=Math.min(n,t.atoms[i].pp.y),r=Math.max(r,t.atoms[i].pp.x),o=Math.max(o,t.atoms[i].pp.y);return new ft((e+r)/2,(n+o)/2)}return t.rxnArrows.length?t.rxnArrows[0].pp:t.rxnPluses.length?t.rxnPluses[0].pp:t.chiralFlags.length?t.chiralFlags[0].pp:null}function H(t){console.assert(!t.isBlank(),"Empty struct");var e=$(t),n={atoms:[],bonds:[],sgroups:[],rxnArrows:[],rxnPluses:[],chiralFlags:[],rgmap:{},rgroups:{}},r={};e.atoms.forEach(function(e){var o=new ht.Atom(t.atoms.get(e));o.pos=o.pp,r[e]=n.atoms.push(new ht.Atom(o))-1}),e.bonds.forEach(function(e){var o=new ht.Bond(t.bonds.get(e));o.begin=r[o.begin],o.end=r[o.end],n.bonds.push(new ht.Bond(o))}),t.getSGroupsInAtomSet(e.atoms).forEach(function(e){for(var o=t.sgroups.get(e),i=ht.SGroup.getAtoms(t,o),a={type:o.type,attrs:o.getAttrs(),atoms:[].slice.call(i),pp:o.pp},s=0;s<a.atoms.length;s++)a.atoms[s]=r[a.atoms[s]];n.sgroups.push(a)},this),e.rxnArrows.forEach(function(e){var r=new ht.RxnArrow(t.rxnArrows.get(e));r.pos=r.pp,n.rxnArrows.push(r)}),e.rxnPluses.forEach(function(e){var r=new ht.RxnPlus(t.rxnPluses.get(e));r.pos=r.pp,n.rxnPluses.push(r)});var o={},i=lt.empty();e.atoms.forEach(function(e){var n=t.atoms.get(e),r=n.fragment;o[e]=r,lt.add(i,r)});var a=lt.empty();return lt.each(i,function(e){for(var r=Z(t,e),i=0;i<r.length;++i)if(!lt.contains(o,r[i]))return;var s=ht.RGroup.findRGroupByFragment(t.rgroups,e);n.rgmap[e]=s,lt.add(a,s)},this),lt.each(a,function(e){n.rgroups[e]=t.rgroups.get(e).getAttrs()},this),n}function V(t,e,n){for(var o=H(e),i=n?ft.diff(n,W(o)):new ft,a=new r,s={},u={},c=0;c<o.atoms.length;c++){var l=Object.assign({},o.atoms[c]);l.fragment in u||(u[l.fragment]=a.addOp((new pt.FragmentAdd).perform(t)).frid),l.fragment=u[l.fragment],s[c]=a.addOp(new pt.AtomAdd(l,l.pp.add(i)).perform(t)).data.aid}var f=[];for(var p in o.rgroups)o.rgroups.hasOwnProperty(p)&&!t.molecule.rgroups.has(p)&&f.push(p);for(var d in o.rgmap)o.rgmap.hasOwnProperty(d)&&a.addOp(new pt.RGroupFragment(o.rgmap[d],u[d]).perform(t));for(var h=0;h<f.length;++h)a.mergeWith(G(t,f[h],o.rgroups[f[h]]));for(var m=0;m<o.bonds.length;m++){var v=Object.assign({},o.bonds[m]);a.addOp(new pt.BondAdd(s[v.begin],s[v.end],v).perform(t))}for(var b=0;b<o.sgroups.length;b++){for(var y=o.sgroups[b],_=y.atoms,x=[],w=0;w<_.length;w++)x.push(s[_[w]]);for(var S=t.molecule.sgroups.newId(),O=F(t,y.type,x,y.attrs,S,y.pp?y.pp.add(i):null),A=O.operations.length-1;A>=0;A--)a.addOp(O.operations[A])}if(t.rxnArrows.count()<1)for(var E=0;E<o.rxnArrows.length;E++)a.addOp(new pt.RxnArrowAdd(o.rxnArrows[E].pp.add(i)).perform(t));for(var j=0;j<o.rxnPluses.length;j++)a.addOp(new pt.RxnPlusAdd(o.rxnPluses[j].pp.add(i)).perform(t));if(e.isChiral){var P=e.getCoordBoundingBox(),T=new ft(P.max.x,P.min.y-1);a.mergeWith(g(t,T.add(i)))}return a.operations.reverse(),a}function q(t,e,n){var o=t.molecule,i=new r;if(e||(e=$(o)),!e.atoms)return i.perform(t);var a=e.atoms.reduce(function(t,e){var n=o.atoms.get(e);return t[n.fragment]||(t[n.fragment]=[]),t[n.fragment].push(e),t},{});return Object.keys(a).find(function(t){return t=parseInt(t,10),!lt.eq(o.getFragmentIds(t),lt.fromList(a[t]))})?i:(Object.keys(a).forEach(function(t){var e=lt.fromList(a[t]),r=o.getCoordBoundingBox(e);lt.each(e,function(t){var e=o.atoms.get(t),a=new ft;"horizontal"===n?a.x=r.min.x+r.max.x-2*e.pp.x:a.y=r.min.y+r.max.y-2*e.pp.y,i.addOp(new pt.AtomMove(t,a))})}),e.bonds&&e.bonds.forEach(function(t){var e=o.bonds.get(t);if(e.type===ht.Bond.PATTERN.TYPE.SINGLE)return e.stereo===ht.Bond.PATTERN.STEREO.UP?void i.addOp(new pt.BondAttr(t,"stereo",ht.Bond.PATTERN.STEREO.DOWN)):void(e.stereo===ht.Bond.PATTERN.STEREO.DOWN&&i.addOp(new pt.BondAttr(t,"stereo",ht.Bond.PATTERN.STEREO.UP)))}),i.perform(t))}function K(t,e,n,o){var i=t.molecule,a=new r;return e||(e=$(i)),e.atoms&&e.atoms.forEach(function(t){var e=i.atoms.get(t);a.addOp(new pt.AtomMove(t,X(e.pp,n,o)))}),e.rxnArrows&&e.rxnArrows.forEach(function(t){var e=i.rxnArrows.get(t);a.addOp(new pt.RxnArrowMove(t,X(e.pp,n,o)))}),e.rxnPluses&&e.rxnPluses.forEach(function(t){var e=i.rxnPluses.get(t);a.addOp(new pt.RxnPlusMove(t,X(e.pp,n,o)))}),e.sgroupData&&e.sgroupData.forEach(function(t){var e=i.sgroups.get(t);a.addOp(new pt.SGroupDataMove(t,X(e.pp,n,o)))}),e.chiralFlags&&e.chiralFlags.forEach(function(e){var r=t.chiralFlags.get(e);a.addOp(new pt.ChiralFlagMove(X(r.pp,n,o)))}),a.perform(t)}function Y(t,e,n){var r=t.molecule,o=r.bonds.get(e),i=r.atoms.get(o.begin),a=r.atoms.get(o.end),s=i.pp.add(a.pp).scaled(.5),u=dt.calcAngle(i.pp,a.pp),c=Z(r,i.fragment);return u="horizontal"===n?-u:Math.PI/2-u,K(t,{atoms:c},s,u)}function $(t){return["atoms","bonds","frags","sgroups","rgroups","rxnArrows","rxnPluses"].reduce(function(e,n){return e[n]=t[n].keys(),e},{})}function Z(t,e){var n=[];return t.atoms.each(function(t,r){r.fragment==e&&n.push(t)}),n}function X(t,e,n){var r=t.sub(e);return r=r.rotate(n),r.add_(e),r.sub(t)}function J(t,e,n){return t.molecule.atoms.get(e)[n]}function Q(t,e){return t.atoms.get(e).a.neighbors.length}function tt(t,e){for(var n=t.atoms.get(e),r=[],o=0;o<n.a.neighbors.length;++o){var i=t.molecule.halfBonds.get(n.a.neighbors[o]);r.push({aid:i.end-0,bid:i.bid-0})}return r}function et(t,e){var n=t.atoms.get(e);return lt.list(n.a.sgs)}function nt(t,e){return t.molecule.atoms.get(e).pp}function rt(t,e,n){return n.reduce(function(n,r){return n.action=n.action.mergeWith(B(t,e.type,[r],e.attrs)),n},{action:new r,selection:{atoms:n,bonds:[]}})}function ot(t,e,n,o){return Object.keys(n.reduce(function(e,n){return e[t.atoms.get(n).a.fragment]=!0,e},{})).map(Number).reduce(function(n,r){var i=o.filter(function(e){var n=t.atoms.get(e).a;return r===n.fragment}).map(Number),a=ut(t.molecule,i);return n.action=n.action.mergeWith(B(t,e.type,i,e.attrs)),n.selection.atoms=n.selection.atoms.concat(i),n.selection.bonds=n.selection.bonds.concat(a),n},{action:new r,selection:{atoms:[],bonds:[]}})}function it(t,e,n,o){var i=t.molecule,a=ut(i,n);return o.bonds&&(a=vt(a.concat(o.bonds))),a.reduce(function(n,r){var o=i.bonds.get(r);return n.action=n.action.mergeWith(B(t,e.type,[o.begin,o.end],e.attrs)),n.selection.bonds.push(r),n},{action:new r,selection:{atoms:n,bonds:[]}})}function at(t,e,n){var r=ut(t.molecule,n);return{action:B(t,e.type,n,e.attrs),selection:{atoms:n,bonds:r}}}function st(t){var e=new r;return e.addOp(new pt.AlignDescriptors(t)),e.perform(t)}function ut(t,e){return t.bonds.keys().reduce(function(n,r){var o=t.bonds.get(r);return e.includes(o.begin)&&e.includes(o.end)&&n.push(parseInt(r)),n},[])}var ct=function(){function t(t,e){var n=[],r=!0,o=!1,i=void 0;try{for(var a,s=t[Symbol.iterator]();!(r=(a=s.next()).done)&&(n.push(a.value),!e||n.length!==e);r=!0);}catch(t){o=!0,i=t}finally{try{!r&&s.return&&s.return()}finally{if(o)throw i}}return n}return function(e,n){if(Array.isArray(e))return e;if(Symbol.iterator in Object(e))return t(e,n);throw new TypeError("Invalid attempt to destructure non-iterable 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0===this.operations.find(function(e){return!t||!e.isDummy(t)})},e.exports=Object.assign(r,{fromMultipleMove:s,fromAtomAddition:l,fromArrowAddition:h,fromArrowDeletion:m,fromChiralFlagAddition:g,fromChiralFlagDeletion:v,fromPlusAddition:b,fromPlusDeletion:y,fromAtomDeletion:_,fromBondDeletion:x,fromFragmentDeletion:S,fromAtomMerge:O,fromBondsMerge:A,fromBondFlipping:j,fromTemplateOnCanvas:P,fromTemplateOnAtom:C,fromTemplateOnBond:R,fromAtomsAttrs:u,fromBondAttrs:c,fromChain:N,fromBondAddition:d,fromNewCanvas:k,fromSgroupType:I,fromSgroupDeletion:D,fromSgroupAttrs:M,fromRGroupFragment:z,fromPaste:V,fromRGroupAttrs:G,fromSgroupAddition:F,fromFlip:q,fromRotate:K,fromBondAlign:Y,fromAtomAction:rt,fromGroupAction:ot,fromBondAction:it,fromSeveralSgroupAddition:B,fromUpdateIfThen:U,fromMultiFragmentAction:at,fromDescriptorsAlign:st})},{"../chem/struct":533,"../util/set":656,"../util/vec2":657,"./closest":538,"./op":540,"./tool/utils":562,lodash:460}],538:[function(t,e,n){"use strict";function r(t,e,n,r){var o=null,i=m,a=n&&"atoms"===n.map?n.id:null;return r=r||i,r=Math.min(r,i),t.atoms.each(function(t,n){if(t!==a){var i=h.dist(e,n.a.pp);i<r&&(o=t,r=i)}}),null!==o?{id:o,dist:r}:null}function o(t,e,n,r,o){var i=null,a=null,s=m,u=n&&"bonds"===n.map?n.id:null;r=r||s,r=Math.min(r,s);var c=r;return t.bonds.each(function(n,r){if(n!==u){var o=t.atoms.get(r.b.begin).a.pp,i=t.atoms.get(r.b.end).a.pp,s=h.lc2(o,.5,i,.5),l=h.dist(e,s);l<c&&(c=l,a=n)}}),t.bonds.each(function(n,o){if(n!==u){var a=t.molecule.halfBonds.get(o.b.hb1),s=a.dir,c=a.norm,l=t.atoms.get(o.b.begin).a.pp,f=t.atoms.get(o.b.end).a.pp;if(h.dot(e.sub(l),s)*h.dot(e.sub(f),s)<0){var p=Math.abs(h.dot(e.sub(l),c));p<r&&(i=n,r=p)}}}),null!==a?{id:a,dist:c}:null!==i&&r>m*o?{id:i,dist:r}:null}function i(t,e){var n,r=null;return t.chiralFlags.each(function(t,o){var i=o.pp;if(Math.abs(e.x-i.x)<1){var a=Math.abs(e.y-i.y);a<.3&&(!r||a<n)&&(n=a,r={id:t,dist:n})}}),r}function a(t,e){var n=null,r=null;return t.sgroupData.each(function(t,o){if("DAT"!==o.sgroup.type)throw new Error("Data group expected");if("MRV_IMPLICIT_H"!==o.sgroup.data.fieldName){var i=o.sgroup.dataArea,a=i.p0.y<e.y&&i.p1.y>e.y&&i.p0.x<e.x&&i.p1.x>e.x,s=Math.min(Math.abs(i.p0.x-e.x),Math.abs(i.p1.x-e.x));a&&(null==r||s<n)&&(r={id:t,dist:s},n=s)}}),r}function s(t,e,n,r){r=Math.min(r||m,m);var o=null,i=n&&"frags"===n.map?n.id:null;return t.frags.each(function(n,a){if(n!=i){var s=a.calcBBox(t,n);if(s.p0.y<e.y&&s.p1.y>e.y&&s.p0.x<e.x&&s.p1.x>e.x){var u=Math.min(Math.abs(s.p0.x-e.x),Math.abs(s.p1.x-e.x));(!o||u<r)&&(r=u,o={id:n,dist:r})}}}),o}function u(t,e,n,r){r=Math.min(r||m,m);var o=null;return t.rgroups.each(function(t,i){if(t!=n&&i.labelBox&&i.labelBox.contains(e,.5)){var a=h.dist(i.labelBox.centre(),e);(!o||a<r)&&(r=a,o={id:t,dist:r})}}),o}function c(t,e){var n,r=null;return t.rxnArrows.each(function(t,o){var i=o.item.pp;if(Math.abs(e.x-i.x)<1){var 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this._tool},r.prototype.struct=function(t){return arguments.length>0&&(this.selection(null),this.update(d.fromNewCanvas(this.render.ctab,t||new f)),i(this,a(this.render.ctab))),this.render.ctab.molecule},r.prototype.options=function(t){if(arguments.length>0){var e=this.render.ctab.molecule,n=this.render.options.zoom;this.render.clientArea.innerHTML="",this.render=new p(this.render.clientArea,Object.assign({scale:g},t)),this.render.setMolecule(e),this.render.setZoom(n),this.render.update()}return this.render.options},r.prototype.zoom=function(t){return arguments.length>0&&(this.render.setZoom(t),i(this,a(this.render.ctab,this.selection())),this.render.update()),this.render.options.zoom},r.prototype.selection=function(t){var e=this.render.ctab;if(arguments.length>0){if(this._selection=null,"all"===t&&(t=v.reduce(function(t,n){return t[n]=e[n].ikeys(),t},{})),"descriptors"===t&&(e=this.render.ctab,t={sgroupData:e.sgroupData.ikeys()}),t){var n={};for(var r in t)t.hasOwnProperty(r)&&t[r].length>0&&(n[r]=t[r].slice());0!==Object.keys(n).length&&(this._selection=n)}this.render.ctab.setSelection(this._selection),this.event.selectionChange.dispatch(this._selection),this.render.update()}return this._selection},r.prototype.hover=function(t){var e=this._tool;"ci"in e&&(!t||e.ci.map!==t.map||e.ci.id!==t.id)&&(this.highlight(e.ci,!1),delete e.ci),t&&this.highlight(t,!0)&&(e.ci=t)},r.prototype.highlight=function(t,e){if(-1===["atoms","bonds","rxnArrows","rxnPluses","chiralFlags","frags","merge","rgroups","sgroups","sgroupData"].indexOf(t.map))return!1;var n=this.render,r=null;if("merge"===t.map)return Object.keys(t.items).forEach(function(o){t.items[o].forEach(function(t){r=n.ctab[o].get(t),r.setHighlight(e,n)})}),!0;if(!(r=n.ctab[t.map].get(t.id)))return!0;if("sgroups"===t.map&&"DAT"===r.item.type||"sgroupData"===t.map){var o=n.ctab.sgroups.get(t.id),i=n.ctab.sgroupData.get(t.id);o&&o.setHighlight(e,n),i&&i.setHighlight(e,n)}else r.setHighlight(e,n);return!0},r.prototype.update=function(t,e){!0===t?this.render.update(!0):(e||t.isDummy()||(this.historyStack.splice(this.historyPtr,33,t),this.historyStack.length>32&&this.historyStack.shift(),this.historyPtr=this.historyStack.length,this.event.change.dispatch(t)),this.render.update())},r.prototype.historySize=function(){return{undo:this.historyPtr,redo:this.historyStack.length-this.historyPtr}},r.prototype.undo=function(){if(0===this.historyPtr)throw new Error("Undo stack is empty");this.tool()&&this.tool().cancel&&this.tool().cancel(),this.selection(null),this.historyPtr--;var t=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=t,this.event.change.dispatch(t),this.render.update()},r.prototype.redo=function(){if(this.historyPtr===this.historyStack.length)throw new Error("Redo stack is empty");this.tool()&&this.tool().cancel&&this.tool().cancel(),this.selection(null);var t=this.historyStack[this.historyPtr].perform(this.render.ctab);this.historyStack[this.historyPtr]=t,this.historyPtr++,this.event.change.dispatch(t),this.render.update()},r.prototype.on=function(t,e){this.event[t].add(e)},r.prototype.findItem=function(t,e,r){var o=n._ui_editor?new l(this.render.page2obj(t)):new l(t.pageX,t.pageY).sub(s(this.render.clientArea));return h.item(this.render.ctab,o,e,r,this.render.options)},r.prototype.findMerge=function(t,e){return h.merge(this.render.ctab,t,e,this.render.options)},r.prototype.explicitSelected=function(){var t=this.selection()||{},e=v.reduce(function(e,n){return e[n]=t[n]?t[n].slice():[],e},{}),n=this.render.ctab.molecule;return"bonds"in e&&e.bonds.forEach(function(t){var r=n.bonds.get(t);e.atoms=e.atoms||[],e.atoms.indexOf(r.begin)<0&&e.atoms.push(r.begin),e.atoms.indexOf(r.end)<0&&e.atoms.push(r.end)}),"atoms"in e&&"bonds"in e&&n.bonds.each(function(t){if(!("bonds"in e)||e.bonds.indexOf(t)<0){var r=n.bonds.get(t);e.atoms.indexOf(r.begin)>=0&&e.atoms.indexOf(r.end)>=0&&(e.bonds=e.bonds||[],e.bonds.push(t))}}),e},r.prototype.structSelected=function(){var t=this.render.ctab.molecule,e=this.explicitSelected(),n=t.clone(c.fromList(e.atoms),c.fromList(e.bonds),!0);return t.rxnArrows.each(function(t,r){-1!=e.rxnArrows.indexOf(t)&&n.rxnArrows.add(r.clone())}),t.rxnPluses.each(function(t,r){-1!=e.rxnPluses.indexOf(t)&&n.rxnPluses.add(r.clone())}),n.isChiral=t.isChiral,n.isReaction=t.isReaction&&(n.rxnArrows.count()||n.rxnPluses.count()),n},r.prototype.alignDescriptors=function(){this.selection(null);var t=d.fromDescriptorsAlign(this.render.ctab);this.update(t),this.render.update(!0)},e.exports=r}).call(this,"undefined"!=typeof global?global:"undefined"!=typeof self?self:"undefined"!=typeof window?window:{})},{"../chem/struct":533,"../render":565,"../util/set":656,"../util/vec2":657,"./action":537,"./closest":538,"./tool/apoint":541,"./tool/atom":542,"./tool/attach":543,"./tool/bond":544,"./tool/chain":545,"./tool/charge":546,"./tool/chiral-flag":547,"./tool/eraser":548,"./tool/paste":551,"./tool/reactionarrow":552,"./tool/reactionmap":553,"./tool/reactionplus":554,"./tool/reactionunmap":555,"./tool/rgroupatom":556,"./tool/rgroupfragment":557,"./tool/rotate":558,"./tool/select":559,"./tool/sgroup":560,"./tool/template":561,subscription:507}],540:[function(t,e,n){"use strict";function r(){this.type="OpBase",this.execute=function(){throw new Error("Operation.execute() is not implemented")},this.invert=function(){throw new Error("Operation.invert() is not implemented")},this.perform=function(t){return this.execute(t),this._inverted||(this._inverted=this.invert(),this._inverted._inverted=this),this._inverted},this.isDummy=function(t){return!!this._isDummy&&this._isDummy(t)}}function o(t,e){this.data={aid:null,atom:t,pos:e},this.execute=function(t){var e=t.molecule,n={};if(this.data.atom)for(var r in this.data.atom)this.data.atom.hasOwnProperty(r)&&(n[r]=this.data.atom[r]);n.label=n.label||"C","number"!=typeof this.data.aid?this.data.aid=e.atoms.add(new q.Atom(n)):e.atoms.set(this.data.aid,new q.Atom(n));var o=new K.Atom(t.molecule.atoms.get(this.data.aid));o.component=t.connectedComponents.add(H.single(this.data.aid)),t.atoms.set(this.data.aid,o),t.markAtom(this.data.aid,1),e.atomSetPos(this.data.aid,new W(this.data.pos))},this.invert=function(){var t=new i;return t.data=this.data,t}}function i(t){this.data={aid:t,atom:null,pos:null},this.execute=function(t){var e=t.molecule;this.data.atom||(this.data.atom=e.atoms.get(this.data.aid),this.data.pos=this.data.atom.pp);var n=t.atoms.get(this.data.aid),r=t.connectedComponents.get(n.component);H.remove(r,this.data.aid),0==H.size(r)&&t.connectedComponents.remove(n.component),t.clearVisel(n.visel),t.atoms.unset(this.data.aid),t.markItemRemoved(),e.atoms.remove(this.data.aid)},this.invert=function(){var t=new o;return t.data=this.data,t}}function a(t,e,n){this.data={aid:t,attribute:e,value:n},this.data2=null,this.execute=function(t){var e=t.molecule.atoms.get(this.data.aid);this.data2||(this.data2={aid:this.data.aid,attribute:this.data.attribute,value:e[this.data.attribute]}),e[this.data.attribute]=this.data.value,F(t,this.data.aid)},this._isDummy=function(t){return t.molecule.atoms.get(this.data.aid)[this.data.attribute]==this.data.value},this.invert=function(){var t=new a;return t.data=this.data2,t.data2=this.data,t}}function s(t,e,n){this.data={aid:t,d:e,noinvalidate:n},this.execute=function(t){var e=t.molecule,n=this.data.aid,r=this.data.d;e.atoms.get(n).pp.add_(r),t.atoms.get(n).visel.translate(V.obj2scaled(r,t.render.options)),this.data.d=r.negated(),this.data.noinvalidate||F(t,n,1)},this._isDummy=function(){return 0===this.data.d.x&&0===this.data.d.y},this.invert=function(){var t=new s;return t.data=this.data,t}}function u(t,e){this.data={bid:t,d:e},this.execute=function(t){t.bonds.get(this.data.bid).visel.translate(V.obj2scaled(this.data.d,t.render.options)),this.data.d=this.data.d.negated()},this.invert=function(){var t=new u;return t.data=this.data,t}}function c(t,e){this.data={id:t,d:e},this.execute=function(t){t.reloops.get(this.data.id)&&t.reloops.get(this.data.id).visel&&t.reloops.get(this.data.id).visel.translate(V.obj2scaled(this.data.d,t.render.options)),this.data.d=this.data.d.negated()},this.invert=function(){var t=new c;return t.data=this.data,t}}function l(t,e){this.type="OpSGroupAtomAdd",this.data={sgid:t,aid:e},this.execute=function(t){var e=t.molecule,n=this.data.aid,r=this.data.sgid,o=e.atoms.get(n);if(e.sgroups.get(r).atoms.indexOf(n)>=0)throw new Error("The same atom cannot be added to an S-group more than once");if(!o)throw new Error("OpSGroupAtomAdd: Atom "+n+" not found");e.atomAddToSGroup(r,n),F(t,n)},this.invert=function(){var t=new f;return t.data=this.data,t}}function f(t,e){this.type="OpSGroupAtomRemove",this.data={sgid:t,aid:e},this.execute=function(t){var e=this.data.aid,n=this.data.sgid,r=t.molecule,o=r.atoms.get(e),i=r.sgroups.get(n);q.SGroup.removeAtom(i,e),H.remove(o.sgs,n),F(t,e)},this.invert=function(){var t=new l;return t.data=this.data,t}}function p(t,e,n){this.type="OpSGroupAttr",this.data={sgid:t,attr:e,value:n},this.execute=function(t){var e=t.molecule,n=this.data.sgid,r=e.sgroups.get(n);"DAT"===r.type&&t.sgroupData.has(n)&&(t.clearVisel(t.sgroupData.get(n).visel),t.sgroupData.unset(n)),this.data.value=r.setAttr(this.data.attr,this.data.value)},this.invert=function(){var t=new p;return t.data=this.data,t}}function d(t,e,n){this.type="OpSGroupCreate",this.data={sgid:t,type:e,pp:n},this.execute=function(t){var e=t.molecule,n=new q.SGroup(this.data.type),r=this.data.sgid;n.id=r,e.sgroups.set(r,n),this.data.pp&&(e.sgroups.get(r).pp=new W(this.data.pp)),t.sgroups.set(r,new K.SGroup(e.sgroups.get(r))),this.data.sgid=r},this.invert=function(){var t=new h;return t.data=this.data,t}}function h(t){this.type="OpSGroupDelete",this.data={sgid:t},this.execute=function(t){var e=t.molecule,n=this.data.sgid,r=t.sgroups.get(n);if(this.data.type=r.item.type,this.data.pp=r.item.pp,"DAT"===r.item.type&&t.sgroupData.has(n)&&(t.clearVisel(t.sgroupData.get(n).visel),t.sgroupData.unset(n)),t.clearVisel(r.visel),0!==r.item.atoms.length)throw new Error("S-Group not empty!");t.sgroups.unset(n),e.sgroups.remove(n)},this.invert=function(){var t=new d;return t.data=this.data,t}}function m(t,e,n){this.type="OpSGroupAddToHierarchy",this.data={sgid:t,parent:e,children:n},this.execute=function(t){var r=t.molecule,o=this.data.sgid,i=r.sGroupForest.insert(o,e,n);this.data.parent=i.parent,this.data.children=i.children},this.invert=function(){var t=new g;return t.data=this.data,t}}function g(t){this.type="OpSGroupRemoveFromHierarchy",this.data={sgid:t},this.execute=function(t){var e=t.molecule,n=this.data.sgid;this.data.parent=e.sGroupForest.parent.get(n),this.data.children=e.sGroupForest.children.get(n),e.sGroupForest.remove(n)},this.invert=function(){var t=new m;return t.data=this.data,t}}function v(t,e,n){this.data={bid:null,bond:n,begin:t,end:e},this.execute=function(t){var e=t.molecule;if(this.data.begin==this.data.end)throw new Error("Distinct atoms expected");if(Y.debug&&this.molecule.checkBondExists(this.data.begin,this.data.end))throw new Error("Bond already exists");F(t,this.data.begin,1),F(t,this.data.end,1);var n={};if(this.data.bond)for(var r in this.data.bond)this.data.bond.hasOwnProperty(r)&&(n[r]=this.data.bond[r]);n.type=n.type||q.Bond.PATTERN.TYPE.SINGLE,n.begin=this.data.begin,n.end=this.data.end,"number"!=typeof this.data.bid?this.data.bid=e.bonds.add(new q.Bond(n)):e.bonds.set(this.data.bid,new q.Bond(n)),e.bondInitHalfBonds(this.data.bid),e.atomAddNeighbor(e.bonds.get(this.data.bid).hb1),e.atomAddNeighbor(e.bonds.get(this.data.bid).hb2),t.bonds.set(this.data.bid,new K.Bond(t.molecule.bonds.get(this.data.bid))),t.markBond(this.data.bid,1)},this.invert=function(){var t=new b;return t.data=this.data,t}}function b(t){this.data={bid:t,bond:null,begin:null,end:null},this.execute=function(t){var e=t.molecule;this.data.bond||(this.data.bond=e.bonds.get(this.data.bid),this.data.begin=this.data.bond.begin,this.data.end=this.data.bond.end),z(t,this.data.bid);var n=t.bonds.get(this.data.bid);[n.b.hb1,n.b.hb2].forEach(function(e){var n=t.molecule.halfBonds.get(e);n.loop>=0&&t.loopRemove(n.loop)},t),t.clearVisel(n.visel),t.bonds.unset(this.data.bid),t.markItemRemoved();var r=e.bonds.get(this.data.bid);[r.hb1,r.hb2].forEach(function(t){var n=e.halfBonds.get(t),r=e.atoms.get(n.begin),o=r.neighbors.indexOf(t),i=(o+r.neighbors.length-1)%r.neighbors.length,a=(o+1)%r.neighbors.length;e.setHbNext(r.neighbors[i],r.neighbors[a]),r.neighbors.splice(o,1)},this),e.halfBonds.unset(r.hb1),e.halfBonds.unset(r.hb2),e.bonds.remove(this.data.bid)},this.invert=function(){var t=new v;return t.data=this.data,t}}function y(t,e,n){this.data={bid:t,attribute:e,value:n},this.data2=null,
this.execute=function(t){var e=t.molecule.bonds.get(this.data.bid);this.data2||(this.data2={bid:this.data.bid,attribute:this.data.attribute,value:e[this.data.attribute]}),e[this.data.attribute]=this.data.value,z(t,this.data.bid),"type"===this.data.attribute&&G(t,this.data.bid)},this._isDummy=function(t){return t.molecule.bonds.get(this.data.bid)[this.data.attribute]==this.data.value},this.invert=function(){var t=new y;return t.data=this.data2,t.data2=this.data,t}}function _(t){this.frid=void 0===t?null:t,this.execute=function(t){var e=t.molecule,n={};null==this.frid?this.frid=e.frags.add(n):e.frags.set(this.frid,n),t.frags.set(this.frid,new K.Frag(n))},this.invert=function(){return new x(this.frid)}}function x(t){this.frid=t,this.execute=function(t){var e=t.molecule;U(t,"frags",this.frid,1),t.frags.unset(this.frid),e.frags.remove(this.frid)},this.invert=function(){return new _(this.frid)}}function w(t,e,n){this.data={rgid:t,attribute:e,value:n},this.data2=null,this.execute=function(t){var e=t.molecule.rgroups.get(this.data.rgid);this.data2||(this.data2={rgid:this.data.rgid,attribute:this.data.attribute,value:e[this.data.attribute]}),e[this.data.attribute]=this.data.value,U(t,"rgroups",this.data.rgid)},this._isDummy=function(t){return t.molecule.rgroups.get(this.data.rgid)[this.data.attribute]==this.data.value},this.invert=function(){var t=new w;return t.data=this.data2,t.data2=this.data,t}}function S(t,e,n){this.type="OpAddOrDeleteRGFragment",this.rgid_new=t,this.rg_new=n,this.rgid_old=null,this.rg_old=null,this.frid=e,this.execute=function(t){var e=t.molecule;if(this.rgid_old=this.rgid_old||q.RGroup.findRGroupByFragment(e.rgroups,this.frid),this.rg_old=this.rgid_old?e.rgroups.get(this.rgid_old):null,this.rg_old&&(this.rg_old.frags.remove(this.rg_old.frags.keyOf(this.frid)),t.clearVisel(t.rgroups.get(this.rgid_old).visel),0===this.rg_old.frags.count()?(t.rgroups.unset(this.rgid_old),e.rgroups.unset(this.rgid_old),t.markItemRemoved()):t.markItem("rgroups",this.rgid_old,1)),this.rgid_new){var n=e.rgroups.get(this.rgid_new);n?t.markItem("rgroups",this.rgid_new,1):(n=this.rg_new||new q.RGroup,e.rgroups.set(this.rgid_new,n),t.rgroups.set(this.rgid_new,new K.RGroup(n))),n.frags.add(this.frid)}},this.invert=function(){return new S(this.rgid_old,this.frid,this.rg_old)}}function O(t,e){this.type="OpUpdateIfThenValues",this.rgid_new=t,this.rgid_old=e,this.ifThenHistory={},this.execute=function(t){var e=this,n=t.molecule;n.rgroups.keys().forEach(function(t){var r=n.rgroups.get(t);r.ifthen===e.rgid_old&&(r.ifthen=e.rgid_new,e.ifThenHistory[t]=e.rgid_old,n.rgroups.set(t,r))})},this.invert=function(){return new A(this.rgid_new,this.rgid_old,this.ifThenHistory)}}function A(t,e,n){this.type="OpRestoreIfThenValues",this.rgid_new=t,this.rgid_old=e,this.ifThenHistory=n||{},this.execute=function(t){var e=this,n=t.molecule;Object.keys(this.ifThenHistory).forEach(function(t){var r=n.rgroups.get(t);r.ifthen=e.ifThenHistory[t],n.rgroups.set(t,r)})},this.invert=function(){return new O(this.rgid_old,this.rgid_new)}}function E(t){this.data={arid:null,pos:t},this.execute=function(t){var e=t.molecule;"number"!=typeof this.data.arid?this.data.arid=e.rxnArrows.add(new q.RxnArrow):e.rxnArrows.set(this.data.arid,new q.RxnArrow),t.rxnArrows.set(this.data.arid,new K.RxnArrow(t.molecule.rxnArrows.get(this.data.arid))),e.rxnArrowSetPos(this.data.arid,new W(this.data.pos)),U(t,"rxnArrows",this.data.arid,1)},this.invert=function(){var t=new j;return t.data=this.data,t}}function j(t){this.data={arid:t,pos:null},this.execute=function(t){var e=t.molecule;this.data.pos||(this.data.pos=e.rxnArrows.get(this.data.arid).pp),t.markItemRemoved(),t.clearVisel(t.rxnArrows.get(this.data.arid).visel),t.rxnArrows.unset(this.data.arid),e.rxnArrows.remove(this.data.arid)},this.invert=function(){var t=new E;return t.data=this.data,t}}function P(t,e,n){this.data={id:t,d:e,noinvalidate:n},this.execute=function(t){var e=t.molecule,n=this.data.id,r=this.data.d;e.rxnArrows.get(n).pp.add_(r),t.rxnArrows.get(n).visel.translate(V.obj2scaled(r,t.render.options)),this.data.d=r.negated(),this.data.noinvalidate||U(t,"rxnArrows",n,1)},this.invert=function(){var t=new P;return t.data=this.data,t}}function T(t){this.data={plid:null,pos:t},this.execute=function(t){var e=t.molecule;"number"!=typeof this.data.plid?this.data.plid=e.rxnPluses.add(new q.RxnPlus):e.rxnPluses.set(this.data.plid,new q.RxnPlus),t.rxnPluses.set(this.data.plid,new K.RxnPlus(t.molecule.rxnPluses.get(this.data.plid))),e.rxnPlusSetPos(this.data.plid,new W(this.data.pos)),U(t,"rxnPluses",this.data.plid,1)},this.invert=function(){var t=new C;return t.data=this.data,t}}function C(t){this.data={plid:t,pos:null},this.execute=function(t){var e=t.molecule;this.data.pos||(this.data.pos=e.rxnPluses.get(this.data.plid).pp),t.markItemRemoved(),t.clearVisel(t.rxnPluses.get(this.data.plid).visel),t.rxnPluses.unset(this.data.plid),e.rxnPluses.remove(this.data.plid)},this.invert=function(){var t=new T;return t.data=this.data,t}}function R(t,e,n){this.data={id:t,d:e,noinvalidate:n},this.execute=function(t){var e=t.molecule,n=this.data.id,r=this.data.d;e.rxnPluses.get(n).pp.add_(r),t.rxnPluses.get(n).visel.translate(V.obj2scaled(r,t.render.options)),this.data.d=r.negated(),this.data.noinvalidate||U(t,"rxnPluses",n,1)},this.invert=function(){var t=new R;return t.data=this.data,t}}function N(t,e){this.data={id:t,d:e},this.execute=function(t){t.molecule.sgroups.get(this.data.id).pp.add_(this.data.d),this.data.d=this.data.d.negated(),U(t,"sgroupData",this.data.id,1)},this.invert=function(){var t=new N;return t.data=this.data,t}}function k(t){this.data={struct:t},this.execute=function(t){var e=t.molecule;t.clearVisels(),t.render.setMolecule(this.data.struct),this.data.struct=e},this.invert=function(){var t=new k;return t.data=this.data,t}}function I(t){this.data={pos:t},this.execute=function(e){var n=e.molecule;e.chiralFlags.count()>0&&(e.clearVisel(e.chiralFlags.get(0).visel),e.chiralFlags.unset(0)),e.chiralFlags.set(0,new K.ChiralFlag(t)),n.isChiral=!0,U(e,"chiralFlags",0,1)},this.invert=function(){var t=new B;return t.data=this.data,t}}function B(){this.data={pos:null},this.execute=function(t){var e=t.molecule;if(t.chiralFlags.count()<1)throw new Error("Cannot remove chiral flag");t.clearVisel(t.chiralFlags.get(0).visel),this.data.pos=t.chiralFlags.get(0).pp,t.chiralFlags.unset(0),e.isChiral=!1},this.invert=function(){var t=new I(this.data.pos);return t.data=this.data,t}}function M(t){this.data={d:t},this.execute=function(t){t.chiralFlags.get(0).pp.add_(this.data.d),this.data.d=this.data.d.negated(),U(t,"chiralFlags",0,1)},this.invert=function(){var t=new M;return t.data=this.data,t}}function L(){this.type="OpAlignDescriptors",this.history={},this.execute=function(t){var e=this,n=t.molecule.sgroups.values().reverse(),r=n.reduce(function(t,e){return new W(Math.max(e.bracketBox.p1.x,t.x),Math.min(e.bracketBox.p0.y,t.y))},new W(0,1/0)).add(new W(.5,-.5));n.forEach(function(n){e.history[n.id]=n.pp,r=r.add(new W(0,.5)),n.pp=r,t.molecule.sgroups.set(n.id,n)})},this.invert=function(){return new D(this.history)}}function D(t){this.type="OpRestoreDescriptorsPosition",this.history=t,this.execute=function(t){var e=this;t.molecule.sgroups.values().forEach(function(n){n.pp=e.history[n.id],t.molecule.sgroups.set(n.id,n)})},this.invert=function(){return new L}}function F(t,e,n){var r=t.atoms.get(e);t.markAtom(e,n?1:0);for(var o=t.molecule.halfBonds,i=0;i<r.a.neighbors.length;++i){var a=r.a.neighbors[i];if(o.has(a)){var s=o.get(a);t.markBond(s.bid,1),t.markAtom(s.end,0),n&&G(t,s.bid)}}}function G(t,e){var n=t.bonds.get(e),r=t.molecule.halfBonds.get(n.b.hb1).loop,o=t.molecule.halfBonds.get(n.b.hb2).loop;r>=0&&t.loopRemove(r),o>=0&&t.loopRemove(o)}function z(t,e){var n=t.bonds.get(e);G(t,e),F(t,n.b.begin,0),F(t,n.b.end,0)}function U(t,e,n,r){"atoms"===e?F(t,n,r):"bonds"===e?(z(t,n),r>0&&G(t,n)):t.markItem(e,n,r)}var W=t("../util/vec2"),H=t("../util/set"),V=t("../util/scale"),q=t("../chem/struct"),K=t("../render/restruct"),Y={debug:!1,logcnt:0,logmouse:!1,hl:!1};Y.logMethod=function(){},o.prototype=new r,i.prototype=new r,a.prototype=new r,s.prototype=new r,u.prototype=new r,c.prototype=new r,l.prototype=new r,f.prototype=new r,p.prototype=new r,d.prototype=new r,h.prototype=new r,m.prototype=new r,g.prototype=new r,v.prototype=new r,b.prototype=new r,y.prototype=new r,_.prototype=new r,x.prototype=new r,w.prototype=new r,S.prototype=new r,O.prototype=new r,A.prototype=new r,E.prototype=new r,j.prototype=new r,P.prototype=new r,T.prototype=new r,C.prototype=new r,R.prototype=new r,N.prototype=new r,k.prototype=new r,I.prototype=new r,B.prototype=new r,M.prototype=new r,L.prototype=new r,D.prototype=new r,e.exports={AtomAdd:o,AtomDelete:i,AtomAttr:a,AtomMove:s,BondMove:u,LoopMove:c,SGroupAtomAdd:l,SGroupAtomRemove:f,SGroupAttr:p,SGroupCreate:d,SGroupDelete:h,SGroupAddToHierarchy:m,SGroupRemoveFromHierarchy:g,BondAdd:v,BondDelete:b,BondAttr:y,FragmentAdd:_,FragmentDelete:x,RGroupAttr:w,RGroupFragment:S,RxnArrowAdd:E,RxnArrowDelete:j,RxnArrowMove:P,RxnPlusAdd:T,RxnPlusDelete:C,RxnPlusMove:R,SGroupDataMove:N,CanvasLoad:k,ChiralFlagAdd:I,ChiralFlagDelete:B,ChiralFlagMove:M,UpdateIfThen:O,AlignDescriptors:L,RestoreDescriptorsPosition:D}},{"../chem/struct":533,"../render/restruct":567,"../util/scale":655,"../util/set":656,"../util/vec2":657}],541:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null)}var o=t("../action");r.prototype.mousemove=function(t){this.editor.hover(this.editor.findItem(t,["atoms"]))},r.prototype.mouseup=function(t){var e=this.editor,n=e.render.ctab.molecule,r=e.findItem(t,["atoms"]);if(r&&"atoms"===r.map){this.editor.hover(null);var i=n.atoms.get(r.id),a=e.event.elementEdit.dispatch({attpnt:i.attpnt});return Promise.resolve(a).then(function(t){if(i.attpnt!=t.attpnt){var n=o.fromAtomsAttrs(e.render.ctab,r.id,t);e.update(n)}}),!0}},e.exports=r},{"../action":537}],542:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r)){if(!t.selection()||!t.selection().atoms)return new r(t,e);var n=a.fromAtomsAttrs(t.render.ctab,t.selection().atoms,e,!0);return t.update(n),t.selection(null),null}this.editor=t,this.atomProps=e,this.bondProps={type:1,stereo:i.Bond.PATTERN.STEREO.NONE}}function o(t,e){var n=t.dragCtx,r=t.editor,o=n.item&&n.item.id,s=o?e.ctab.molecule.atoms.get(o):new i.Atom({label:""});n.timeout=setTimeout(function(){delete t.dragCtx,r.selection(null);var i=r.event.quickEdit.dispatch(s);Promise.resolve(i).then(function(t){var i=o?a.fromAtomsAttrs(e.ctab,o,t):a.fromAtomAddition(e.ctab,n.xy0,t);r.update(i)})},750),n.stopTapping=function(){n.timeout&&(clearTimeout(n.timeout),delete t.dragCtx.timeout)}}var i=t("../../chem/struct"),a=t("../action"),s=t("./utils");r.prototype.mousedown=function(t){this.editor.hover(null);var e=this.editor.findItem(t,["atoms"]);e?"atoms"===e.map&&(this.dragCtx={item:e}):this.dragCtx={}},r.prototype.mousemove=function(t){var e=this.editor.render;if(!this.dragCtx||!this.dragCtx.item)return void this.editor.hover(this.editor.findItem(t,["atoms"]));var n=this.dragCtx,r=this.editor.findItem(t,["atoms"]);if(r&&"atoms"===r.map&&r.id===n.item.id)return void this.editor.hover(this.editor.findItem(t,["atoms"]));var o=e.ctab.molecule.atoms.get(n.item.id),i=s.calcNewAtomPos(o.pp,e.page2obj(t));n.action&&n.action.perform(e.ctab),n.action=a.fromBondAddition(e.ctab,this.bondProps,n.item.id,Object.assign({},this.atomProps),i,i)[0],this.editor.update(n.action,!0)},r.prototype.mouseup=function(t){if(this.dragCtx){var e=this.dragCtx,n=this.editor.render;this.editor.update(e.action||(e.item?a.fromAtomsAttrs(n.ctab,e.item.id,this.atomProps,!0):a.fromAtomAddition(n.ctab,n.page2obj(t),this.atomProps))),delete this.dragCtx}},e.exports=Object.assign(r,{atomLongtapEvent:o})},{"../../chem/struct":533,"../action":537,"./utils":562}],543:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r))return new r(t,e);this.attach=e||{atomid:0,bondid:0},this.editor=t,this.editor.selection({atoms:[this.attach.atomid],bonds:[this.attach.bondid]})}var o=t("../../chem/element");r.prototype.mousemove=function(t){var e=this.editor.render,n=this.editor.findItem(t,["atoms","bonds"]),r=e.ctab.molecule;return n&&("atoms"===n.map&&o.map[r.atoms.get(n.id).label]||"bonds"===n.map)?this.editor.hover(n):this.editor.hover(null),!0},r.prototype.mouseup=function(t){var e=this.editor,n=e.render,r=n.ctab.molecule,i=e.findItem(t,["atoms","bonds"]);return i&&("atoms"===i.map&&o.map[r.atoms.get(i.id).label]||"bonds"===i.map)&&("atoms"===i.map?this.attach.atomid=i.id:this.attach.bondid=i.id,this.editor.selection({atoms:[this.attach.atomid],bonds:[this.attach.bondid]}),this.editor.event.attachEdit.dispatch(this.attach)),!0},e.exports=r},{"../../chem/element":516}],544:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r))return t.selection(null),new r(t,e);this.editor=t,this.atomProps={label:"C"},this.bondProps=e}function o(t,e,n,r){if(r.stereo!==s.Bond.PATTERN.STEREO.NONE&&r.type===s.Bond.PATTERN.TYPE.SINGLE&&n.type===r.type&&n.stereo===r.stereo)return u.fromBondFlipping(t,e);var o=l.indexOf(r.type)>=0?l:null;return r.stereo===s.Bond.PATTERN.STEREO.NONE&&r.type===s.Bond.PATTERN.TYPE.SINGLE&&n.stereo===s.Bond.PATTERN.STEREO.NONE&&o&&(r.type=o[(o.indexOf(n.type)+1)%o.length]),u.fromBondAttrs(t,e,r,i(t.molecule,n,r))}function i(t,e,n){return n.type==s.Bond.PATTERN.TYPE.SINGLE&&e.stereo==s.Bond.PATTERN.STEREO.NONE&&n.stereo!=s.Bond.PATTERN.STEREO.NONE&&t.atoms.get(e.begin).neighbors.length<t.atoms.get(e.end).neighbors.length}var a=t("../../util/vec2"),s=t("../../chem/struct"),u=t("../action"),c=t("./utils");r.prototype.mousedown=function(t){var e=this.editor.render;return this.editor.hover(null),this.dragCtx={xy0:e.page2obj(t),item:this.editor.findItem(t,["atoms","bonds"])},this.dragCtx.item||delete this.dragCtx.item,!0},r.prototype.mousemove=function(t){var e=this.editor,n=e.render;if("dragCtx"in this){var r=this.dragCtx;if(!("item"in r)||"atoms"===r.item.map){"action"in r&&r.action.perform(n.ctab);var o,i,s,l;"item"in r&&"atoms"===r.item.map?(o=r.item.id,i=e.findItem(t,["atoms"],r.item)):(o=this.atomProps,s=r.xy0,i=e.findItem(t,["atoms"]));var f=Number.MAX_VALUE;if(i&&"atoms"===i.map)i=i.id;else{i=this.atomProps;var p=n.page2obj(t);if(f=a.dist(r.xy0,p),s)l=c.calcNewAtomPos(s,p);else{var d=n.ctab.molecule.atoms.get(o);s=c.calcNewAtomPos(d.pp.get_xy0(),p)}}return f>.3?r.action=u.fromBondAddition(n.ctab,this.bondProps,o,i,s,l)[0]:delete r.action,this.editor.update(r.action,!0),!0}}return this.editor.hover(this.editor.findItem(t,["atoms","bonds"])),!0},r.prototype.mouseup=function(t){if("dragCtx"in this){var e=this.dragCtx,n=this.editor.render,r=n.ctab.molecule;if("action"in e)this.editor.update(e.action);else if("item"in e){if("atoms"===e.item.map)this.editor.update(u.fromBondAddition(n.ctab,this.bondProps,e.item.id)[0]);else if("bonds"===e.item.map){var i=Object.assign({},this.bondProps),c=r.bonds.get(e.item.id);this.editor.update(o(n.ctab,e.item.id,c,i))}}else{var l=n.page2obj(t),f=new a(.5,0).rotate(this.bondProps.type==s.Bond.PATTERN.TYPE.SINGLE?-Math.PI/6:0),p=u.fromBondAddition(n.ctab,this.bondProps,{label:"C"},{label:"C"},a.diff(l,f),a.sum(l,f));this.editor.update(p[0])}delete this.dragCtx}return!0};var l=[s.Bond.PATTERN.TYPE.SINGLE,s.Bond.PATTERN.TYPE.DOUBLE,s.Bond.PATTERN.TYPE.TRIPLE];e.exports=Object.assign(r,{bondChangingAction:o})},{"../../chem/struct":533,"../../util/vec2":657,"../action":537,"./utils":562}],545:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null)}var o=t("../../util/vec2"),i=t("../../chem/struct"),a=t("../action"),s=t("./utils"),u=t("./atom"),c=t("./bond");r.prototype.mousedown=function(t){var e=this.editor.render,n=this.editor.findItem(t,["atoms","bonds"]);return this.editor.hover(null),this.dragCtx={xy0:e.page2obj(t),item:n},n&&"atoms"===n.map&&(this.editor.selection({atoms:[n.id]}),u.atomLongtapEvent(this,e)),this.dragCtx.item||delete this.dragCtx.item,!0},r.prototype.mousemove=function(t){var e=this.editor,n=e.render;if(this.dragCtx){"stopTapping"in this.dragCtx&&this.dragCtx.stopTapping(),this.editor.selection(null);var r=this.dragCtx;if(!("item"in r)||"atoms"===r.item.map){"action"in r&&r.action.perform(n.ctab);var i=n.ctab.molecule.atoms,u=r.item?i.get(r.item.id).pp:r.xy0,c=n.page2obj(t),l=Math.ceil(o.diff(c,u).length()),f=t.ctrlKey?s.calcAngle(u,c):s.fracAngle(u,c);return r.action=a.fromChain(n.ctab,u,f,l,r.item?r.item.id:null),e.event.message.dispatch({info:l+" sectors"}),this.editor.update(r.action,!0),!0}}return this.editor.hover(this.editor.findItem(t,["atoms","bonds"])),!0},r.prototype.mouseup=function(){var t=this.editor.render,e=t.ctab.molecule;if(this.dragCtx){"stopTapping"in this.dragCtx&&this.dragCtx.stopTapping();var n=this.dragCtx,r=n.action;if(!r&&n.item&&"bonds"===n.item.map){var o=e.bonds.get(n.item.id);r=c.bondChangingAction(t.ctab,n.item.id,o,{type:i.Bond.PATTERN.TYPE.SINGLE,stereo:i.Bond.PATTERN.STEREO.NONE})}delete this.dragCtx,r&&this.editor.update(r)}return!0},r.prototype.cancel=r.prototype.mouseleave=r.prototype.mouseup,e.exports=r},{"../../chem/struct":533,"../../util/vec2":657,"../action":537,"./atom":542,"./bond":544,"./utils":562}],546:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r))return new r(t,e);this.editor=t,this.editor.selection(null),this.charge=e}var o=t("../action"),i=t("../../chem/element");r.prototype.mousemove=function(t){var e=this.editor.render,n=this.editor.findItem(t,["atoms"]),r=e.ctab.molecule;return n&&"atoms"===n.map&&i.map[r.atoms.get(n.id).label]?this.editor.hover(n):this.editor.hover(null),!0},r.prototype.mouseup=function(t){var e=this.editor,n=e.render,r=n.ctab.molecule,a=e.findItem(t,["atoms"]);return a&&"atoms"===a.map&&i.map[r.atoms.get(a.id).label]&&(this.editor.hover(null),this.editor.update(o.fromAtomsAttrs(n.ctab,a.id,{charge:r.atoms.get(a.id).charge+this.charge}))),!0},e.exports=r},{"../../chem/element":516,"../action":537}],547:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r)){this.editor=t;var e=this.editor.render,n=null;n=!1===e.ctab.molecule.isChiral?o.fromChiralFlagAddition(e.ctab):o.fromChiralFlagDeletion(e.ctab),this.editor.update(n)}}var o=t("../action");e.exports=r},{"../action":537}],548:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r)){if(!t.selection())return new r(t,e);var n=o.fromFragmentDeletion(t.render.ctab,t.selection());return t.update(n),t.selection(null),null}this.editor=t,this.maps=["atoms","bonds","rxnArrows","rxnPluses","sgroups","sgroupData","chiralFlags"],this.lassoHelper=new i(e||0,t)}var o=t("../action"),i=t("./helper/lasso");r.prototype.mousedown=function(t){this.editor.findItem(t,this.maps)||this.lassoHelper.begin(t)},r.prototype.mousemove=function(t){this.lassoHelper.running()?this.editor.selection(this.lassoHelper.addPoint(t)):this.editor.hover(this.editor.findItem(t,this.maps))},r.prototype.mouseleave=function(t){this.lassoHelper.running(t)&&this.lassoHelper.end(t)},r.prototype.mouseup=function(t){var e=this.editor.render;if(this.lassoHelper.running())this.editor.update(o.fromFragmentDeletion(e.ctab,this.lassoHelper.end(t))),this.editor.selection(null);else{var n=this.editor.findItem(t,this.maps);if(n){if(this.editor.hover(null),"atoms"===n.map)this.editor.update(o.fromAtomDeletion(e.ctab,n.id));else if("bonds"===n.map)this.editor.update(o.fromBondDeletion(e.ctab,n.id));else if("sgroups"===n.map||"sgroupData"===n.map)this.editor.update(o.fromSgroupDeletion(e.ctab,n.id));else if("rxnArrows"===n.map)this.editor.update(o.fromArrowDeletion(e.ctab,n.id));else if("rxnPluses"===n.map)this.editor.update(o.fromPlusDeletion(e.ctab,n.id));else{if("chiralFlags"!==n.map)return void console.error("EraserTool: unable to delete the object "+n.map+"["+n.id+"]");this.editor.update(o.fromChiralFlagDeletion(e.ctab))}this.editor.selection(null)}}},e.exports=r},{"../action":537,"./helper/lasso":549}],549:[function(t,e,n){"use strict";function r(t,e,n){this.mode=t,this.fragment=n,this.editor=e}var o=t("./locate"),i=t("../../../render/draw"),a=t("../../../util/scale");r.prototype.getSelection=function(){var t=this.editor.render;if(0==this.mode)return o.inPolygon(t.ctab,this.points);if(1==this.mode)return o.inRectangle(t.ctab,this.points[0],this.points[1]);throw new Error("Selector mode unknown")},r.prototype.begin=function(t){var e=this.editor.render;this.points=[e.page2obj(t)],1==this.mode&&this.points.push(this.points[0])},r.prototype.running=function(){return!!this.points},r.prototype.addPoint=function(t){if(this.points){var e=this.editor.render;return 0==this.mode?this.points.push(e.page2obj(t)):1==this.mode&&(this.points=[this.points[0],e.page2obj(t)]),this.update(),this.getSelection()}return null},r.prototype.update=function(){if(this.selection&&(this.selection.remove(),this.selection=null),this.points&&this.points.length>1){var t=this.editor.render,e=this.points.map(function(e){return a.obj2scaled(e,t.options).add(t.options.offset)});this.selection=0==this.mode?i.selectionPolygon(t.paper,e,t.options):i.selectionRectangle(t.paper,e[0],e[1],t.options)}},r.prototype.end=function(){var t=this.getSelection();return this.points=null,this.update(null),t},e.exports=r},{"../../../render/draw":564,"../../../util/scale":655,"./locate":550}],550:[function(t,e,n){"use strict";function r(t,e,n){var r=[],o=[],i=Math.min(e.x,n.x),s=Math.max(e.x,n.x),u=Math.min(e.y,n.y),c=Math.max(e.y,n.y);t.bonds.each(function(e,n){var o=a.lc2(t.atoms.get(n.b.begin).a.pp,.5,t.atoms.get(n.b.end).a.pp,.5);o.x>i&&o.x<s&&o.y>u&&o.y<c&&r.push(e)}),t.atoms.each(function(t,e){e.a.pp.x>i&&e.a.pp.x<s&&e.a.pp.y>u&&e.a.pp.y<c&&o.push(t)});var l=[],f=[];t.rxnArrows.each(function(t,e){e.item.pp.x>i&&e.item.pp.x<s&&e.item.pp.y>u&&e.item.pp.y<c&&l.push(t)}),t.rxnPluses.each(function(t,e){e.item.pp.x>i&&e.item.pp.x<s&&e.item.pp.y>u&&e.item.pp.y<c&&f.push(t)});var p=[];t.chiralFlags.each(function(t,e){e.pp.x>i&&e.pp.x<s&&e.pp.y>u&&e.pp.y<c&&p.push(t)});var d=[];return t.sgroupData.each(function(t,e){e.sgroup.pp.x>i&&e.sgroup.pp.x<s&&e.sgroup.pp.y>u&&e.sgroup.pp.y<c&&d.push(t)}),{atoms:o,bonds:r,rxnArrows:l,rxnPluses:f,chiralFlags:p,sgroupData:d}}function o(t,e){for(var n=[],r=[],o=[],s=0;s<e.length;++s)o[s]=new a(e[s].x,e[s].y);t.bonds.each(function(e,r){var s=a.lc2(t.atoms.get(r.b.begin).a.pp,.5,t.atoms.get(r.b.end).a.pp,.5);i(o,s)&&n.push(e)}),t.atoms.each(function(t,e){i(o,e.a.pp)&&r.push(t)});var u=[],c=[];t.rxnArrows.each(function(t,e){i(o,e.item.pp)&&u.push(t)}),t.rxnPluses.each(function(t,e){i(o,e.item.pp)&&c.push(t)});var l=[];t.chiralFlags.each(function(t,e){i(o,e.pp)&&l.push(t)});var f=[];return t.sgroupData.each(function(t,e){i(o,e.sgroup.pp)&&f.push(t)}),{atoms:r,bonds:n,rxnArrows:u,rxnPluses:c,chiralFlags:l,sgroupData:f}}function i(t,e){for(var n=new a(0,1),r=n.rotate(Math.PI/2),o=a.diff(t[t.length-1],e),i=a.dot(r,o),s=a.dot(n,o),u=null,c=0,l=!1,f=!1,p=0;p<t.length;++p){var d=a.diff(t[p],e),h=a.diff(d,o),m=a.dot(r,d),g=a.dot(n,d);l=!1,m*i<0&&(g*s>-1e-5?s>-1e-5&&(l=!0):(Math.abs(i)*Math.abs(g)-Math.abs(m)*Math.abs(s))*g>0&&(l=!0)),l&&f&&a.dot(h,r)*a.dot(u,r)>=0&&(l=!1),l&&c++,o=d,i=m,s=g,u=h,f=l}return c%2!=0}var a=t("../../../util/vec2");e.exports={inRectangle:r,inPolygon:o}},{"../../../util/vec2":657}],551:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r))return new r(t,e);this.editor=t,this.editor.selection(null),this.struct=e;var n=t.render,i=t.lastEvent?n.page2obj(t.lastEvent):null;this.action=o.fromPaste(n.ctab,this.struct,i),this.editor.update(this.action,!0)}var o=t("../action");r.prototype.mousemove=function(t){var e=this.editor.render;this.action&&this.action.perform(e.ctab),this.action=o.fromPaste(e.ctab,this.struct,e.page2obj(t)),this.editor.update(this.action,!0)},r.prototype.mouseup=function(){if(this.action){var t=this.action;delete this.action,this.editor.update(t)}},r.prototype.cancel=r.prototype.mouseleave=function(){var t=this.editor.render;this.action&&(this.action.perform(t.ctab),delete this.action,t.update())},e.exports=r},{"../action":537}],552:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null)}var o=t("../action");r.prototype.mousedown=function(t){var e=this.editor.render,n=this.editor.findItem(t,["rxnArrows"]);n&&"rxnArrows"===n.map&&(this.editor.hover(null),this.editor.selection({rxnArrows:[n.id]}),this.dragCtx={xy0:e.page2obj(t),action:new o})},r.prototype.mousemove=function(t){var e=this.editor.render;"dragCtx"in this?(this.dragCtx.action&&this.dragCtx.action.perform(e.ctab),this.dragCtx.action=o.fromMultipleMove(e.ctab,this.editor.selection()||{},e.page2obj(t).sub(this.dragCtx.xy0)),this.editor.update(this.dragCtx.action,!0)):this.editor.hover(this.editor.findItem(t,["rxnArrows"]))},r.prototype.mouseup=function(t){var e=this.editor.render;this.dragCtx?(this.editor.update(this.dragCtx.action),delete this.dragCtx):e.ctab.molecule.rxnArrows.count()<1&&this.editor.update(o.fromArrowAddition(e.ctab,e.page2obj(t)))},e.exports=r},{"../action":537}],553:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null),this.rcs=this.editor.render.ctab.molecule.getComponents()}function o(t,e,n){for(var r,o,a=0;(!r||!o)&&a<t.reactants.length;a++){var s=i.list(t.reactants[a]);!r&&s.indexOf(e)>=0&&(r="r"),!o&&s.indexOf(n)>=0&&(o="r")}for(var u=0;(!r||!o)&&u<t.products.length;u++){var c=i.list(t.products[u]);!r&&c.indexOf(e)>=0&&(r="p"),!o&&c.indexOf(n)>=0&&(o="p")}return r&&o&&r!=o}var i=t("../../util/set"),a=t("../../util/scale"),s=t("../action"),u=t("../../render/draw");r.prototype.mousedown=function(t){var e=this.editor.render,n=this.editor.findItem(t,["atoms"]);n&&"atoms"===n.map&&(this.editor.hover(null),this.dragCtx={item:n,xy0:e.page2obj(t)})},r.prototype.mousemove=function(t){var e=this.editor.render;if("dragCtx"in this){var n=this.editor.findItem(t,["atoms"],this.dragCtx.item),r=e.ctab.molecule.atoms;n&&"atoms"===n.map&&o(this.rcs,this.dragCtx.item.id,n.id)?(this.editor.hover(n),this.updateLine(r.get(this.dragCtx.item.id).pp,r.get(n.id).pp)):(this.editor.hover(null),this.updateLine(r.get(this.dragCtx.item.id).pp,e.page2obj(t)))}else this.editor.hover(this.editor.findItem(t,["atoms"]))},r.prototype.updateLine=function(t,e){if(this.line&&(this.line.remove(),this.line=null),t&&e){var n=this.editor.render;this.line=u.selectionLine(n.paper,a.obj2scaled(t,n.options).add(n.options.offset),a.obj2scaled(e,n.options).add(n.options.offset),n.options)}},r.prototype.mouseup=function(t){if("dragCtx"in this){var e=this.editor.render,n=this.editor.findItem(t,["atoms"],this.dragCtx.item);if(n&&"atoms"===n.map&&o(this.rcs,this.dragCtx.item.id,n.id)){var r=new s,i=e.ctab.molecule.atoms,a=i.get(this.dragCtx.item.id),u=i.get(n.id),c=a.aam,l=u.aam;if(!c||c!=l){if((c&&c!=l||!c&&l)&&i.each(function(t,n){t!=this.dragCtx.item.id&&(c&&n.aam==c||l&&n.aam==l)&&r.mergeWith(s.fromAtomsAttrs(e.ctab,t,{aam:0}))},this),c)r.mergeWith(s.fromAtomsAttrs(e.ctab,n.id,{aam:c}));else{var f=0;i.each(function(t,e){f=Math.max(f,e.aam||0)}),r.mergeWith(s.fromAtomsAttrs(e.ctab,this.dragCtx.item.id,{aam:f+1})),r.mergeWith(s.fromAtomsAttrs(e.ctab,n.id,{aam:f+1}))}this.editor.update(r)}}this.updateLine(null),delete this.dragCtx}this.editor.hover(null)},e.exports=r},{"../../render/draw":564,"../../util/scale":655,"../../util/set":656,"../action":537}],554:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null)}var o=t("../action");r.prototype.mousedown=function(t){var e=this.editor.render,n=this.editor.findItem(t,["rxnPluses"]);n&&"rxnPluses"===n.map&&(this.editor.hover(null),this.editor.selection({rxnPluses:[n.id]}),this.dragCtx={xy0:e.page2obj(t)})},r.prototype.mousemove=function(t){var e=this.editor.render;"dragCtx"in this?(this.dragCtx.action&&this.dragCtx.action.perform(e.ctab),this.dragCtx.action=o.fromMultipleMove(e.ctab,this.editor.selection()||{},e.page2obj(t).sub(this.dragCtx.xy0)),this.editor.update(this.dragCtx.action,!0)):this.editor.hover(this.editor.findItem(t,["rxnPluses"]))},r.prototype.mouseup=function(t){var e=this.editor.render;this.dragCtx?(this.editor.update(this.dragCtx.action),delete this.dragCtx):this.editor.update(o.fromPlusAddition(e.ctab,e.page2obj(t)))},e.exports=r},{"../action":537}],555:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return new r(t);this.editor=t,this.editor.selection(null)}var o=t("../action");r.prototype.mousemove=function(t){var e=this.editor.findItem(t,["atoms"]);e&&"atoms"===e.map?this.editor.hover(this.editor.render.ctab.molecule.atoms.get(e.id).aam?e:null):this.editor.hover(null)},r.prototype.mouseup=function(t){var e=this.editor.findItem(t,["atoms"]),n=this.editor.render.ctab.molecule.atoms;if(e&&"atoms"===e.map&&n.get(e.id).aam){var r=new o,i=n.get(e.id).aam;n.each(function(t,e){e.aam==i&&r.mergeWith(o.fromAtomsAttrs(this.editor.render.ctab,t,{aam:0}))},this),this.editor.update(r)}this.editor.hover(null)},e.exports=r},{"../action":537}],556:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return t.selection(null),new r(t);this.editor=t}function o(t,e,n){var r=t.render.ctab.molecule,o=e||0===e?r.atoms.get(e):null,s=o?o.rglabel:0,u=o?o.label:"R#",c=t.event.elementEdit.dispatch({label:"R#",rglabel:s});Promise.resolve(c).then(function(r){r=Object.assign({},i.Atom.attrlist,r),!e&&0!==e&&r.rglabel?t.update(a.fromAtomAddition(t.render.ctab,n,r)):s==r.rglabel&&"R#"===u||(r.aam=o.aam,t.update(a.fromAtomsAttrs(t.render.ctab,e,r)))})}var i=t("../../chem/struct"),a=t("../action");r.prototype.mousemove=function(t){this.editor.hover(this.editor.findItem(t,["atoms"]))},r.prototype.mouseup=function(t){var e=this.editor.render,n=this.editor.findItem(t,["atoms"]);return n?"atoms"===n.map?(this.editor.hover(null),o(this.editor,n.id),!0):void 0:(this.editor.hover(null),o(this.editor,null,e.page2obj(t)),!0)},e.exports=r},{"../../chem/struct":533,"../action":537}],557:[function(t,e,n){"use strict";function r(t){if(!(this instanceof r))return t.selection(null),new r(t);this.editor=t}var o=t("../../chem/struct"),i=t("../action");r.prototype.mousemove=function(t){this.editor.hover(this.editor.findItem(t,["frags","rgroups"]))},r.prototype.mouseup=function(t){var e=this.editor,n=e.render.ctab.molecule,r=e.findItem(t,["frags","rgroups"]);if(r){this.editor.hover(null);var a="rgroups"===r.map?r.id:o.RGroup.findRGroupByFragment(n.rgroups,r.id)||null,s=Object.assign({label:a},"frags"===r.map?null:n.rgroups.get(r.id)),u=e.event.rgroupEdit.dispatch(s);return Promise.resolve(u).then(function(t){var n=e.render.ctab,a=null;if("rgroups"!==r.map){var s=o.RGroup.findRGroupByFragment(n.molecule.rgroups,r.id);a=i.fromRGroupFragment(n,t.label,r.id).mergeWith(i.fromUpdateIfThen(n,t.label,s))}else a=i.fromRGroupAttrs(n,r.id,t);e.update(a)}),!0}},e.exports=r},{"../../chem/struct":533,"../action":537}],558:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r)){if(!e)return new r(t);var n=t.render.ctab,o=t.selection(),a=o&&o.bonds&&1===Object.keys(o).length&&1==o.bonds.length,s=a?i.fromBondAlign(n,o.bonds[0],e):i.fromFlip(n,o,e);return t.update(s),null}this.editor=t,t.selection()&&t.selection().atoms||this.editor.selection(null)}var o=t("../../util/vec2"),i=t("../action"),a=t("./utils");r.prototype.mousedown=function(t){var e=new o,n=this.editor.selection(),r=this.editor.render,i=r.ctab.molecule;if(n&&n.atoms){console.assert(n.atoms.length>0);var s=null,u=!1;n.atoms.forEach(function(t){var r=i.atoms.get(t);e.add_(r.pp),u||r.neighbors.find(function(e){var r=i.halfBonds.get(e);if(-1===n.atoms.indexOf(r.end)){if(r.loop>=0){if(!i.atoms.get(t).neighbors.find(function(t){var e=i.halfBonds.get(t);return e.loop>=0&&-1!==n.atoms.indexOf(e.end)}))return u=!0,!0}
if(null==s)s=t;else if(s!=t)return u=!0,!0}return!1})}),e=u||null==s?e.scaled(1/n.atoms.length):i.atoms.get(s).pp}else i.atoms.each(function(t,n){e.add_(n.pp)}),e=e.scaled(1/i.atoms.count());return this.dragCtx={xy0:e,angle1:a.calcAngle(e,r.page2obj(t))},!0},r.prototype.mousemove=function(t){if("dragCtx"in this){var e=this.editor.render,n=this.dragCtx,r=e.page2obj(t),o=a.calcAngle(n.xy0,r)-n.angle1;t.ctrlKey||(o=a.fracAngle(o));var s=a.degrees(o);if("angle"in n&&n.angle==s)return!0;"action"in n&&n.action.perform(e.ctab),n.angle=s,n.action=i.fromRotate(e.ctab,this.editor.selection(),n.xy0,o),s>180?s-=360:s<=-180&&(s+=360),this.editor.event.message.dispatch({info:s+"º"}),this.editor.update(n.action,!0)}return!0},r.prototype.mouseup=function(){if(this.dragCtx){var t=this.dragCtx.action;delete this.dragCtx,t?this.editor.update(t):this.editor.selection(null)}return!0},r.prototype.cancel=r.prototype.mouseleave=r.prototype.mouseup,e.exports=r},{"../../util/vec2":657,"../action":537,"./utils":562}],559:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r))return new r(t,e);this.editor=t,this.lassoHelper=new d("lasso"===e?0:1,t,"fragment"===e)}function o(t,e){var n=t.molecule,r=Object.assign({},e);return Object.entries(e.bonds).forEach(function(e){var o=c(e,2),i=o[0],a=o[1],s=n.bonds.get(i),u=n.bonds.get(a);g.mergeBondsParams(t,s,u)?(delete r.atoms[s.begin],delete r.atoms[s.end]):delete r.bonds[i]}),0===Object.keys(r.atoms).length&&0===Object.keys(r.bonds).length?null:r}function i(t){var e={};return e[t.map]=[t.id],e}function a(t,e){if(e)for(var n in e)e.hasOwnProperty(n)&&(t[n]?t[n]=s(t[n],e[n]):t[n]=e[n].slice());return t}function s(t,e){for(var n=0;n<e.length;n++)t.indexOf(e[n])<0&&t.push(e[n]);return t}function u(t,e,n){if(!e)return!1;var r=t.ctab;if("frags"===n.map||"rgroups"===n.map){var o="frags"===n.map?r.frags.get(n.id).fragGetAtoms(t,n.id):r.rgroups.get(n.id).getAtoms(t);return!!e.atoms&&l.subset(l.fromList(o),l.fromList(e.atoms))}return!!e[n.map]&&e[n.map].indexOf(n.id)>-1}var c=function(){function t(t,e){var n=[],r=!0,o=!1,i=void 0;try{for(var a,s=t[Symbol.iterator]();!(r=(a=s.next()).done)&&(n.push(a.value),!e||n.length!==e);r=!0);}catch(t){o=!0,i=t}finally{try{!r&&s.return&&s.return()}finally{if(o)throw i}}return n}return function(e,n){if(Array.isArray(e))return e;if(Symbol.iterator in Object(e))return t(e,n);throw new TypeError("Invalid attempt to destructure non-iterable instance")}}(),l=t("../../util/set"),f=t("../action"),p=t("../../chem/struct"),d=t("./helper/lasso"),h=t("./sgroup"),m=t("./atom"),g=t("./utils");r.prototype.mousedown=function(t){var e=this.editor.render,n=e.ctab,r=n.molecule;this.editor.hover(null);var o=this.lassoHelper.fragment||t.ctrlKey,s=this.editor.findItem(t,o?["frags","sgroups","sgroupData","rgroups","rxnArrows","rxnPluses","chiralFlags"]:["atoms","bonds","sgroups","sgroupData","rgroups","rxnArrows","rxnPluses","chiralFlags"]);if(this.dragCtx={item:s,xy0:e.page2obj(t)},!s)return m.atomLongtapEvent(this,e),delete this.dragCtx.item,this.lassoHelper.fragment||this.lassoHelper.begin(t),!0;if(this.editor.hover(null),!u(e,this.editor.selection(),s)){var c=i(s);if("frags"===s.map){var l=n.frags.get(s.id);c={atoms:l.fragGetAtoms(e,s.id),bonds:l.fragGetBonds(e,s.id)}}else if("sgroups"===s.map){var f=n.sgroups.get(s.id).item;c={atoms:p.SGroup.getAtoms(r,f),bonds:p.SGroup.getBonds(r,f)}}else if("rgroups"===s.map){var d=n.rgroups.get(s.id);c={atoms:d.getAtoms(e),bonds:d.getBonds(e)}}this.editor.selection(t.shiftKey?a(c,this.editor.selection()):c)}return"atoms"===s.map&&m.atomLongtapEvent(this,e),!0},r.prototype.mousemove=function(t){var e=this.editor.render,n=e.ctab;if(this.dragCtx&&this.dragCtx.stopTapping&&this.dragCtx.stopTapping(),this.dragCtx&&this.dragCtx.item){this.dragCtx.action&&(this.dragCtx.action.perform(n),this.editor.update(this.dragCtx.action,!0));var r=this.editor.explicitSelected();if(this.dragCtx.action=f.fromMultipleMove(n,r,e.page2obj(t).sub(this.dragCtx.xy0)),this.dragCtx.mergeItems=o(n,this.editor.findMerge(r,["atoms","bonds"])),this.dragCtx.mergeItems){var i={atoms:Object.values(this.dragCtx.mergeItems.atoms),bonds:Object.values(this.dragCtx.mergeItems.bonds)};this.editor.hover({map:"merge",id:+Date.now(),items:i})}else this.editor.hover(null);return this.editor.update(this.dragCtx.action,!0),!0}if(this.lassoHelper.running()){var s=this.lassoHelper.addPoint(t);return this.editor.selection(t.shiftKey?a(s,this.editor.selection()):s),!0}var u=this.lassoHelper.fragment||t.ctrlKey?["frags","sgroups","sgroupData","rgroups","rxnArrows","rxnPluses","chiralFlags"]:["atoms","bonds","sgroups","sgroupData","rgroups","rxnArrows","rxnPluses","chiralFlags"];return this.editor.hover(this.editor.findItem(t,u)),!0},r.prototype.mouseup=function(t){var e=this;if(this.dragCtx&&this.dragCtx.stopTapping&&this.dragCtx.stopTapping(),this.dragCtx&&this.dragCtx.item){var n=this.editor.render.ctab;this.dragCtx.mergeItems&&(this.editor.selection(null),Object.entries(this.dragCtx.mergeItems.atoms).forEach(function(t){e.dragCtx.action=e.dragCtx.action?f.fromAtomMerge(n,+t[0],+t[1]).mergeWith(e.dragCtx.action):f.fromAtomMerge(n,+t[0],+t[1])}),this.dragCtx.action=this.dragCtx.action?f.fromBondsMerge(n,this.dragCtx.mergeItems.bonds).mergeWith(this.dragCtx.action):f.fromBondsMerge(n,this.dragCtx.mergeItems.bonds)),this.editor.hover(null),this.dragCtx.action&&this.editor.update(this.dragCtx.action),delete this.dragCtx}else if(this.lassoHelper.running()){var r=this.lassoHelper.end();this.editor.selection(t.shiftKey?a(r,this.editor.selection()):r)}else this.lassoHelper.fragment&&this.editor.selection(null);return!0},r.prototype.dblclick=function(t){var e=this.editor,n=this.editor.render,r=this.editor.findItem(t,["atoms","bonds","sgroups","sgroupData"]);if(r){var o=n.ctab.molecule;if("atoms"===r.map){this.editor.selection(i(r));var a=o.atoms.get(r.id),s=e.event.elementEdit.dispatch(a);Promise.resolve(s).then(function(t){e.update(f.fromAtomsAttrs(n.ctab,r.id,t))})}else if("bonds"===r.map){this.editor.selection(i(r));var u=n.ctab.bonds.get(r.id).b,c=e.event.bondEdit.dispatch(u);Promise.resolve(c).then(function(t){e.update(f.fromBondAttrs(n.ctab,r.id,t))})}else"sgroups"!==r.map&&"sgroupData"!==r.map||(this.editor.selection(i(r)),h.dialog(this.editor,r.id));return!0}},r.prototype.cancel=r.prototype.mouseleave=function(){if(this.dragCtx&&this.dragCtx.stopTapping&&this.dragCtx.stopTapping(),this.dragCtx&&this.dragCtx.action){var t=this.dragCtx.action;this.editor.update(t)}this.lassoHelper.running()&&this.editor.selection(this.lassoHelper.end()),delete this.dragCtx,this.editor.hover(null)},e.exports=r},{"../../chem/struct":533,"../../util/set":656,"../action":537,"./atom":542,"./helper/lasso":549,"./sgroup":560,"./utils":562}],560:[function(t,e,n){"use strict";function r(t,e){if(!(this instanceof r)){var n=t.selection()||{};if(!n.atoms&&!n.bonds)return new r(t,e);var i=t.render.ctab.molecule.sgroups,a=t.selection().atoms,s=i.find(function(t,e){return g(e.atoms,a)});return o(t,void 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i(t,e){var n=t.molecule;if(1===e.length)return w.Atom;if(p(t,e))return w.Multifragment;if(f(t,e))return w.Fragment;var r=e.reduce(function(t,e){return t[e]=!0,t},{});return l(n.bonds.values().filter(function(t){return r[t.begin]&&r[t.end]}))?w.Group:w.Bond}function a(t,e){var n=t.molecule;if(e.atoms&&!e.bonds)return w.Atom;var r=e.bonds.map(function(t){return n.bonds.get(t)});if(!l(r))return w.Bond;e.atoms=e.atoms||[];var o=c(e.atoms),i=r.every(function(t){return void 0!==o[t.begin]&&void 0!==o[t.end]});return f(t,e.atoms)&&i?w.Fragment:p(t,e.atoms)?w.Multifragment:w.Group}function s(t,e,n,r){var o=e.render.ctab,i=o.molecule.sgroups.get(t),a=i&&i.atoms||r.atoms||[],s=n.attrs.context,c=u(s,o,n,a,r);return c.selection=c.selection||r,null!==t&&void 0!==t&&(c.action=c.action.mergeWith(y.fromSgroupDeletion(o,t))),e.selection(c.selection),c}function u(t,e,n,r,o){if(t===w.Bond)return y.fromBondAction(e,n,r,o);var i=h(e.molecule,o.bonds),a=v(r.concat(i));return 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i=o.sz(),a=this.options.autoScaleMargin,l=new u(a,a),f=e;if(f.x<2*a+1||f.y<2*a+1)throw new Error("View box too small for the given margin");var p=Math.max(i.x/(f.x-2*a),i.y/(f.y-2*a));this.options.maxBondLength/p>1&&(p=1);var d=i.add(l.scaled(2*p));this.paper.setViewBox(o.pos().x-a*p-(f.x*p-d.x)/2,o.pos().y-a*p-(f.y*p-d.y)/2,f.x*p,f.y*p)}else{var h=u.UNIT.scaled(r),m=o.sz().length()>0?o.extend(h,h):o,g=new s(this.scrollPos(),e.scaled(1/this.options.zoom).sub(u.UNIT.scaled(20))),v=s.union(g,m);this.oldCb||(this.oldCb=new s);var b=v.sz().floor(),y=this.oldCb.p0.sub(v.p0).ceil();this.oldBb=o,this.sz&&b.x==this.sz.x&&b.y==this.sz.y||this.setPaperSize(b),this.options.offset=this.options.offset||new u,0==y.x&&0==y.y||(this.setOffset(this.options.offset.add(y)),this.ctab.translate(y))}}},e.exports=r},{"../chem/struct":533,"../raphael-ext":563,"../util/box2abs":651,"../util/scale":655,"../util/vec2":657,"./options":566,"./restruct":567}],566:[function(t,e,n){"use strict";function r(t){var e=t.scale||100;t.rotationStep&&o.setFracAngle(t.rotationStep);var n=Math.ceil(e/6*1.9),r=Math.ceil(.7*n),a={showAtomIds:!1,showBondIds:!1,showHalfBondIds:!1,showLoopIds:!1,hideChiralFlag:!1,showValenceWarnings:!0,autoScale:!1,autoScaleMargin:0,maxBondLength:0,atomColoring:!0,hideImplicitHydrogen:!1,hideTerminalLabels:!1,carbonExplicitly:!1,showCharge:!0,showHydrogenLabels:"on",showValence:!0,aromaticCircle:!0,scale:e,zoom:1,offset:new i,lineWidth:e/20,bondSpace:t.doubleBondWidth||e/7,stereoBond:t.stereoBondWidth||e/7,subFontSize:r,font:"30px Arial",fontsz:n,fontszsub:r,fontRLabel:1.2*n,fontRLogic:.7*n,lineattr:{stroke:"#000","stroke-width":t.bondThickness||e/20,"stroke-linecap":"round","stroke-linejoin":"round"},selectionStyle:{fill:"#7f7",stroke:"none"},highlightStyle:{stroke:"#0c0","stroke-width":.6*e/20},sgroupBracketStyle:{stroke:"darkgray","stroke-width":.5*e/20},lassoStyle:{stroke:"gray","stroke-width":"1px"},atomSelectionPlateRadius:1.2*n};return Object.assign({},a,t)}var o=t("../editor/tool/utils"),i=t("../util/vec2");e.exports=r},{"../editor/tool/utils":562,"../util/vec2":657}],567:[function(t,e,n){"use strict";function r(t,e){this.render=e,this.atoms=new u,this.bonds=new u,this.reloops=new u,this.rxnPluses=new u,this.rxnArrows=new u,this.frags=new u,this.rgroups=new u,this.sgroups=new u,this.sgroupData=new u,this.chiralFlags=new u,this.molecule=t||new h,this.initialized=!1,this.layers=[],this.initLayers(),this.connectedComponents=new c,this.ccFragmentType=new u;for(var n in r.maps)this[n+"Changed"]={};if(this.structChanged=!1,t.atoms.each(function(t,e){this.atoms.set(t,new m(e))},this),t.bonds.each(function(t,e){this.bonds.set(t,new g(e))},this),t.loops.each(function(t,e){this.reloops.set(t,new O(e))},this),t.rxnPluses.each(function(t,e){this.rxnPluses.set(t,new v(e))},this),t.rxnArrows.each(function(t,e){this.rxnArrows.set(t,new b(e))},this),t.frags.each(function(t,e){this.frags.set(t,new y(e))},this),t.rgroups.each(function(t,e){this.rgroups.set(t,new _(e))},this),t.sgroups.each(function(t,e){this.sgroups.set(t,new S(e)),"DAT"!==e.type||e.data.attached||this.sgroupData.set(t,new x(e))},this),t.isChiral){var o=t.getCoordBoundingBox();this.chiralFlags.set(0,new w(new f(o.max.x,o.min.y-1)))}}function o(t){if(t)for(var e in r.maps)if(r.maps.hasOwnProperty(e)&&t[e]&&t[e].length>0)return!1;return!0}function i(t,e){if("set"==t.type)for(var n=0;n<t.length;++n)i(t[n],e);else void 0!==t.attrs&&("font-size"in t.attrs?t.attr("font-size",t.attrs["font-size"]*e):"stroke-width"in t.attrs&&t.attr("stroke-width",t.attrs["stroke-width"]*e)),t.scale(e,e,0,0)}function a(t,e){for(var n=0;n<t.paths.length;++n)i(t.paths[n],e)}var s=t("../../util/box2abs"),u=t("../../util/map"),c=t("../../util/pool"),l=t("../../util/set"),f=t("../../util/vec2"),p=t("../../util/scale"),d=t("../util"),h=t("../../chem/struct"),m=t("./reatom"),g=t("./rebond"),v=t("./rerxnplus"),b=t("./rerxnarrow"),y=t("./refrag"),_=t("./rergroup"),x=t("./redatasgroupdata"),w=t("./rechiralflag"),S=t("./resgroup"),O=t("./reloop"),A={background:0,selectionPlate:1,highlighting:2,warnings:3,data:4,indices:5};r.prototype.connectedComponentRemoveAtom=function(t,e){if(e=e||this.atoms.get(t),!(e.component<0)){var n=this.connectedComponents.get(e.component);l.remove(n,t),l.size(n)<1&&this.connectedComponents.remove(e.component),e.component=-1}},r.prototype.clearConnectedComponents=function(){this.connectedComponents.clear(),this.atoms.each(function(t,e){e.component=-1})},r.prototype.getConnectedComponent=function(t,e){for(var n="number"==typeof t.length?[].slice.call(t):[t],r=l.empty();n.length>0;)(function(){var t=n.pop();l.add(r,t);var o=this.atoms.get(t);o.component>=0&&l.add(e,o.component);for(var i=0;i<o.a.neighbors.length;++i){var a=this.molecule.halfBonds.get(o.a.neighbors[i]).end;l.contains(r,a)||n.push(a)}}).apply(this);return r},r.prototype.addConnectedComponent=function(t){var e=this.connectedComponents.add(t),n=l.empty(),r=this.getConnectedComponent(l.list(t),n);l.remove(n,e);var o=-1;return l.each(r,function(t){var n=this.atoms.get(t);if(n.component=e,-1!=n.a.rxnFragmentType){if(-1!=o&&n.a.rxnFragmentType!=o)throw new Error("reaction fragment type mismatch");o=n.a.rxnFragmentType}},this),this.ccFragmentType.set(e,o),e},r.prototype.removeConnectedComponent=function(t){return l.each(this.connectedComponents.get(t),function(t){this.atoms.get(t).component=-1},this),this.connectedComponents.remove(t)},r.prototype.connectedComponentMergeIn=function(t,e){l.each(e,function(e){this.atoms.get(e).component=t},this),l.mergeIn(this.connectedComponents.get(t),e)},r.prototype.assignConnectedComponents=function(){this.atoms.each(function(t,e){if(!(e.component>=0)){var n=l.empty(),r=this.getConnectedComponent(t,n);l.each(n,function(t){this.removeConnectedComponent(t)},this),this.addConnectedComponent(r)}},this)},r.prototype.connectedComponentGetBoundingBox=function(t,e,n){return e=e||this.connectedComponents.get(t),n=n||{min:null,max:null},l.each(e,function(t){var e=p.obj2scaled(this.atoms.get(t).a.pp,this.render.options);null==n.min?n.min=n.max=e:(n.min=n.min.min(e),n.max=n.max.max(e))},this),n},r.prototype.initLayers=function(){for(var t in A)this.layers[A[t]]=this.render.paper.rect(0,0,10,10).attr({class:t+"Layer",fill:"#000",opacity:"0.0"}).toFront()},r.prototype.addReObjectPath=function(t,e,n,r,o){if(n&&this.layers[A[t]].node.parentNode){var i=this.render.options.offset,a=o?s.fromRelBox(d.relBox(n.getBBox())):null,u=r&&a?a.translate(r.negated()):null;null!==i&&(n.translateAbs(i.x,i.y),a=a?a.translate(i):null),e.add(n,a,u),n.insertBefore(this.layers[A[t]])}},r.prototype.clearMarks=function(){for(var t in r.maps)this[t+"Changed"]={};this.structChanged=!1},r.prototype.markItemRemoved=function(){this.structChanged=!0},r.prototype.markBond=function(t,e){this.markItem("bonds",t,e)},r.prototype.markAtom=function(t,e){this.markItem("atoms",t,e)},r.prototype.markItem=function(t,e,n){var r=this[t+"Changed"];r[e]=void 0!==r[e]?Math.max(n,r[e]):n,this[t].has(e)&&this.clearVisel(this[t].get(e).visel)},r.prototype.clearVisel=function(t){for(var e=0;e<t.paths.length;++e)t.paths[e].remove();t.clear()},r.prototype.eachItem=function(t,e){for(var n in r.maps)this[n].each(function(n,r){t.call(e,r)})},r.prototype.getVBoxObj=function(t){if(t=t||{},o(t))for(var e in r.maps)r.maps.hasOwnProperty(e)&&(t[e]=this[e].keys());var n=null;for(e in r.maps)r.maps.hasOwnProperty(e)&&t[e]&&t[e].forEach(function(t){var r=this[e].get(t).getVBoxObj(this.render);r&&(n=n?s.union(n,r):r.clone())},this);return n=n||new s(0,0,0,0)},r.prototype.translate=function(t){this.eachItem(function(e){e.visel.translate(t)})},r.prototype.scale=function(t){this.eachItem(function(e){a(e.visel,t)})},r.prototype.clearVisels=function(){this.eachItem(function(t){this.clearVisel(t.visel)},this)},r.prototype.update=function(t){t=t||!this.initialized;var e,n,o;if(t)for(n in r.maps)r.maps.hasOwnProperty(n)&&(o=this[n+"Changed"],this[n].each(function(t){o[t]=1},this));else for(n in r.maps)if(r.maps.hasOwnProperty(n)){o=this[n+"Changed"];for(e in o)this[n].has(e)||delete o[e]}for(e in this.atomsChanged)this.connectedComponentRemoveAtom(e);for(var i=this.frags.findAll(function(t,e){return!e.calcBBox(this.render.ctab,t,this.render)},this),a=0;a<i.length;++a){var s=i[a]
;this.clearVisel(this.frags.get(s).visel),this.frags.unset(s),this.molecule.frags.remove(s)}for(n in r.maps){o=this[n+"Changed"];for(e in o)this.clearVisel(this[n].get(e).visel),this.structChanged|=o[e]>0}this.sgroups.each(function(t,e){this.clearVisel(e.visel),e.highlighting=null,e.selectionPlate=null},this),this.frags.each(function(t,e){this.clearVisel(e.visel)},this),this.rgroups.each(function(t,e){this.clearVisel(e.visel)},this),t&&(this.clearConnectedComponents(),this.molecule.initHalfBonds(),this.molecule.initNeighbors()),this.molecule.updateHalfBonds(new u(this.atomsChanged).findAll(function(t,e){return e>=0},this)),this.molecule.sortNeighbors(new u(this.atomsChanged).findAll(function(t,e){return e>=1},this)),this.assignConnectedComponents(),this.initialized=!0,this.verifyLoops();var c=t||this.structChanged;return c&&this.updateLoops(),this.setImplicitHydrogen(),this.showLabels(),this.showBonds(),c&&this.showLoops(),this.showReactionSymbols(),this.showSGroups(),this.showFragments(),this.showRGroups(),!0!==this.render.options.hideChiralFlag&&this.chiralFlags.each(function(t,e){e.show(this,t,this.render.options)},this),this.clearMarks(),!0},r.prototype.updateLoops=function(){this.reloops.each(function(t,e){this.clearVisel(e.visel)},this);var t=this.molecule.findLoops();t.bondsToMark.forEach(function(t){this.markBond(t,1)},this),t.newLoops.forEach(function(t){this.reloops.set(t,new O(this.molecule.loops.get(t)))},this)},r.prototype.showLoops=function(){var t=this.render.options;this.reloops.each(function(e,n){n.show(this,e,t)},this)},r.prototype.showReactionSymbols=function(){var t,e,n=this.render.options;for(e in this.rxnArrowsChanged)t=this.rxnArrows.get(e),t.show(this,e,n);for(e in this.rxnPlusesChanged)t=this.rxnPluses.get(e),t.show(this,e,n)},r.prototype.showSGroups=function(){var t=this.render.options;this.molecule.sGroupForest.getSGroupsBFS().reverse().forEach(function(e){this.sgroups.get(e).show(this,e,t)},this)},r.prototype.showFragments=function(){this.frags.each(function(t,e){var n=e.draw(this.render,t);n&&this.addReObjectPath("data",e.visel,n,null,!0)},this)},r.prototype.showRGroups=function(){var t=this.render.options;this.rgroups.each(function(e,n){n.show(this,e,t)},this)},r.prototype.eachCC=function(t,e,n){this.connectedComponents.each(function(r,o){e&&this.ccFragmentType.get(r)!=e||t.call(n||this,r,o)},this)},r.prototype.getGroupBB=function(t){var e={min:null,max:null};return this.eachCC(function(t,n){e=this.connectedComponentGetBoundingBox(t,n,e)},t,this),e},r.prototype.setImplicitHydrogen=function(){this.molecule.setImplicitHydrogen(Object.keys(this.atomsChanged))},r.prototype.loopRemove=function(t){if(this.reloops.has(t)){var e=this.reloops.get(t);this.clearVisel(e.visel);for(var n=[],r=0;r<e.loop.hbs.length;++r){var o=e.loop.hbs[r];if(this.molecule.halfBonds.has(o)){var i=this.molecule.halfBonds.get(o);i.loop=-1,this.markBond(i.bid,1),this.markAtom(i.begin,1),n.push(i.bid)}}this.reloops.unset(t),this.molecule.loops.remove(t)}},r.prototype.verifyLoops=function(){var t=[];this.reloops.each(function(e,n){n.isValid(this.molecule,e)||t.push(e)},this);for(var e=0;e<t.length;++e)this.loopRemove(t[e])},r.prototype.showLabels=function(){var t=this.render.options;for(var e in this.atomsChanged){this.atoms.get(e).show(this,e,t)}},r.prototype.showBonds=function(){var t=this.render.options;for(var e in this.bondsChanged){this.bonds.get(e).show(this,e,t)}},r.prototype.setSelection=function(t){var e=0===arguments.length;for(var n in r.maps)r.maps.hasOwnProperty(n)&&r.maps[n].isSelectable()&&this[n].each(function(r,o){var i=e?o.selected:t&&t[n]&&t[n].indexOf(r)>-1;this.showItemSelection(o,i)},this)},r.prototype.showItemSelection=function(t,e){var n=null!=t.selectionPlate&&!t.selectionPlate.removed;if(t.selected=e,t instanceof x&&(t.sgroup.selected=e),e){if(!n){var r=this.render,o=r.options,i=r.paper;t.selectionPlate=t.makeSelectionPlate(this,i,o),this.addReObjectPath("selectionPlate",t.visel,t.selectionPlate)}t.selectionPlate&&t.selectionPlate.show()}else n&&t.selectionPlate&&t.selectionPlate.hide()},r.maps={atoms:m,bonds:g,rxnPluses:v,rxnArrows:b,frags:y,rgroups:_,sgroupData:x,chiralFlags:w,sgroups:S,reloops:O},e.exports=Object.assign(r,{Atom:m,Bond:g,RxnPlus:v,RxnArrow:b,Frag:y,RGroup:_,ChiralFlag:w,SGroup:S})},{"../../chem/struct":533,"../../util/box2abs":651,"../../util/map":653,"../../util/pool":654,"../../util/scale":655,"../../util/set":656,"../../util/vec2":657,"../util":580,"./reatom":568,"./rebond":569,"./rechiralflag":570,"./redatasgroupdata":571,"./refrag":572,"./reloop":573,"./rergroup":575,"./rerxnarrow":576,"./rerxnplus":577,"./resgroup":578}],568:[function(t,e,n){"use strict";function r(t){this.init("atom"),this.a=t,this.showLabel=!1,this.hydrogenOnTheLeft=!1,this.color="#000000",this.component=-1}function o(t,e,n){var r="off"!==e.showHydrogenLabels&&"Hetero"!==e.showHydrogenLabels;if(0===n.a.neighbors.length||n.a.neighbors.length<2&&r||e.carbonExplicitly||"c"!==n.a.label.toLowerCase()||n.a.badConn&&e.showValenceWarnings||0!=n.a.isotope||0!=n.a.radical||0!=n.a.charge||n.a.explicitValence>=0||null!=n.a.atomList||null!=n.a.rglabel||n.a.alias)return!0;if(2==n.a.neighbors.length){var o=n.a.neighbors[0],i=n.a.neighbors[1],a=t.molecule.halfBonds.get(o),s=t.molecule.halfBonds.get(i),u=t.bonds.get(a.bid),c=t.bonds.get(s.bid);if(u.b.type==c.b.type&&u.b.stereo==P.Bond.PATTERN.STEREO.NONE&&c.b.stereo==P.Bond.PATTERN.STEREO.NONE&&Math.abs(j.cross(a.dir,s.dir))<.2)return!0}return!1}function i(t,e){return"on"===t||"Terminal"===t&&e.a.neighbors.length<2||"Hetero"===t&&"c"!==e.label.text.toLowerCase()||"Terminal and Hetero"===t&&(e.a.neighbors.length<2||"c"!==e.label.text.toLowerCase())}function a(t,e){if(0===e.a.neighbors.length){var n=O.map[e.a.label];return!n||!!O[n].leftH}for(var r=1,o=1,i=0,a=0,s=0;s<e.a.neighbors.length;++s){var u=t.halfBonds.get(e.a.neighbors[s]).dir;u.x<=0?(r=Math.min(r,Math.abs(u.y)),i++):(o=Math.min(o,Math.abs(u.y)),a++)}return r<.51||o<.51?o<r:a>i}function s(t,e,n,r){var o={};if(t.color="black",null!=t.a.atomList)o.text=t.a.atomList.label();else if(t.a.pseudo)o.text=t.a.pseudo;else if(t.a.alias)o.text=t.a.alias;else if("R#"===t.a.label&&null!=t.a.rglabel){o.text="";for(var i=0;i<32;i++)t.a.rglabel&1<<i&&(o.text+="R"+(i+1).toString());""==o.text&&(o="R#")}else{o.text=t.a.label;var a=O.map[o.text];r.atomColoring&&a&&(t.color=O[a].color||"#000")}return o.path=e.text(n.x,n.y,o.text).attr({font:r.font,"font-size":r.fontsz,fill:t.color,"font-style":t.a.pseudo?"italic":""}),o.rbb=E.relBox(o.path.getBBox()),A.recenterText(o.path,o.rbb),null!=t.a.atomList&&b(o.path,o.rbb,(t.hydrogenOnTheLeft?-1:1)*(o.rbb.width-o.rbb.height)/2,0),t.label=o,o}function u(t,e,n,r){var o=S.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,s={};return s.text=(n+1).toString(),s.path=e.paper.text(o.x,o.y,s.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),s.rbb=E.relBox(s.path.getBBox()),A.recenterText(s.path,s.rbb),b(s.path,s.rbb,r+.5*s.rbb.width+a,.2*t.label.rbb.height),s}function c(t,e){var n,r=S.obj2scaled(t.a.pp,e.options),o=e.options,i=e.paper,a={};switch(t.a.radical){case 1:a.path=i.set(),n=1.6*o.lineWidth,a.path.push(A.radicalBullet(i,r.add(new j(-n,0)),o),A.radicalBullet(i,r.add(new j(n,0)),o)),a.path.attr("fill",t.color);break;case 2:a.path=i.set(),a.path.push(A.radicalBullet(i,r,o)),a.path.attr("fill",t.color);break;case 3:a.path=i.set(),n=1.6*o.lineWidth,a.path.push(A.radicalCap(i,r.add(new j(-n,0)),o),A.radicalCap(i,r.add(new j(n,0)),o)),a.path.attr("stroke",t.color)}a.rbb=E.relBox(a.path.getBBox());var s=-.5*(t.label.rbb.height+a.rbb.height);return 3===t.a.radical&&(s-=o.lineWidth/2),b(a.path,a.rbb,0,s),a}function l(t,e,n){var r=S.obj2scaled(t.a.pp,e.options),o=e.options,i=.5*o.lineWidth,a={};return a.text=t.a.isotope.toString(),a.path=e.paper.text(r.x,r.y,a.text).attr({font:o.font,"font-size":o.fontszsub,fill:t.color}),a.rbb=E.relBox(a.path.getBBox()),A.recenterText(a.path,a.rbb),b(a.path,a.rbb,n-.5*a.rbb.width-i,-.3*t.label.rbb.height),a}function f(t,e,n){var r=S.obj2scaled(t.a.pp,e.options),o=e.options,i=.5*o.lineWidth,a={};a.text="";var s=Math.abs(t.a.charge);return 1!=s&&(a.text=s.toString()),t.a.charge<0?a.text+="–":a.text+="+",a.path=e.paper.text(r.x,r.y,a.text).attr({font:o.font,"font-size":o.fontszsub,fill:t.color}),a.rbb=E.relBox(a.path.getBBox()),A.recenterText(a.path,a.rbb),b(a.path,a.rbb,n+.5*a.rbb.width+i,-.3*t.label.rbb.height),a}function p(t,e,n){var r={0:"0",1:"I",2:"II",3:"III",4:"IV",5:"V",6:"VI",7:"VII",8:"VIII",9:"IX",10:"X",11:"XI",12:"XII",13:"XIII",14:"XIV"},o=S.obj2scaled(t.a.pp,e.options),i=e.options,a=.5*i.lineWidth,s={};if(s.text=r[t.a.explicitValence],!s.text)throw new Error("invalid valence "+t.a.explicitValence.toString());return s.text="("+s.text+")",s.path=e.paper.text(o.x,o.y,s.text).attr({font:i.font,"font-size":i.fontszsub,fill:t.color}),s.rbb=E.relBox(s.path.getBBox()),A.recenterText(s.path,s.rbb),b(s.path,s.rbb,n+.5*s.rbb.width+a,-.3*t.label.rbb.height),s}function d(t,e,n,r){var o=r.hydroIndex,i=t.hydrogenOnTheLeft,a=S.obj2scaled(t.a.pp,e.options),s=e.options,u=.5*s.lineWidth,c=r.hydrogen;return c.text="H",c.path=e.paper.text(a.x,a.y,c.text).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),c.rbb=E.relBox(c.path.getBBox()),A.recenterText(c.path,c.rbb),i||(b(c.path,c.rbb,r.rightMargin+.5*c.rbb.width+u,0),r.rightMargin+=c.rbb.width+u),n>1&&(o={},o.text=n.toString(),o.path=e.paper.text(a.x,a.y,o.text).attr({font:s.font,"font-size":s.fontszsub,fill:t.color}),o.rbb=E.relBox(o.path.getBBox()),A.recenterText(o.path,o.rbb),i||(b(o.path,o.rbb,r.rightMargin+.5*o.rbb.width+u,.2*t.label.rbb.height),r.rightMargin+=o.rbb.width+u)),i&&(null!=o&&(b(o.path,o.rbb,r.leftMargin-.5*o.rbb.width-u,.2*t.label.rbb.height),r.leftMargin-=o.rbb.width+u),b(c.path,c.rbb,r.leftMargin-.5*c.rbb.width-u,0),r.leftMargin-=c.rbb.width+u),Object.assign(r,{hydrogen:c,hydroIndex:o})}function h(t,e,n,r){var o=S.obj2scaled(t.a.pp,e.options),i=.5*e.options.lineWidth,a=E.tfx,s={},u=o.y+t.label.rbb.height/2+i;return s.path=e.paper.path("M{0},{1}L{2},{3}",a(o.x+n),a(u),a(o.x+r),a(u)).attr(e.options.lineattr).attr({stroke:"#F00"}),s.rbb=E.relBox(s.path.getBBox()),s}function m(t,e,n,r){var o,i,a=S.obj2scaled(t.a.pp,e.options),s=e.options,u=E.tfx;for(o=0,0;o<4;++o){var c="";if(t.a.attpnt&1<<o){for(c.length>0&&(c+=" "),c+="∗",i=0;i<(0==o?0:o+1);++i)c+="'";var l=new j(a),f=a.addScaled(n,.7*s.scale),p=e.paper.text(f.x,f.y,c).attr({font:s.font,"font-size":s.fontsz,fill:t.color}),d=E.relBox(p.getBBox());A.recenterText(p,d);var h=n.negated();f=f.addScaled(h,j.shiftRayBox(f,h,x.fromRelBox(d))+s.lineWidth/2),l=_(t,l,n,s.lineWidth);var m=n.rotateSC(1,0),g=f.addScaled(m,.05*s.scale).addScaled(h,.09*s.scale),v=f.addScaled(m,-.05*s.scale).addScaled(h,.09*s.scale),b=e.paper.set();b.push(p,e.paper.path("M{0},{1}L{2},{3}M{4},{5}L{2},{3}L{6},{7}",u(l.x),u(l.y),u(f.x),u(f.y),u(g.x),u(g.y),u(v.x),u(v.y)).attr(e.options.lineattr).attr({"stroke-width":s.lineWidth/2})),r("indices",t.visel,b,a),n=n.rotate(Math.PI/6)}}}function g(t){var e="";if(t.a.aam>0&&(e+=t.a.aam),t.a.invRet>0)if(e.length>0&&(e+=","),1==t.a.invRet)e+="Inv";else{if(2!=t.a.invRet)throw new Error("Invalid value for the invert/retain flag");e+="Ret"}if(t.a.exactChangeFlag>0){if(e.length>0&&(e+=","),1!=t.a.exactChangeFlag)throw new Error("Invalid value for the exact change flag");e+="ext"}return e}function v(t){var e="";if(0!=t.a.ringBondCount)if(t.a.ringBondCount>0)e+="rb"+t.a.ringBondCount.toString();else if(-1==t.a.ringBondCount)e+="rb0";else{if(-2!=t.a.ringBondCount)throw new Error("Ring bond count invalid");e+="rb*"}if(0!=t.a.substitutionCount)if(e.length>0&&(e+=","),t.a.substitutionCount>0)e+="s"+t.a.substitutionCount.toString();else if(-1==t.a.substitutionCount)e+="s0";else{if(-2!=t.a.substitutionCount)throw new Error("Substitution count invalid");e+="s*"}if(t.a.unsaturatedAtom>0){if(e.length>0&&(e+=","),1!=t.a.unsaturatedAtom)throw new Error("Unsaturated atom invalid value");e+="u"}return t.a.hCount>0&&(e.length>0&&(e+=","),e+="H"+(t.a.hCount-1).toString()),e}function b(t,e,n,r){t.translateAbs(n,r),e.x+=n,e.y+=r}function y(t,e){var n=[];t.a.neighbors.forEach(function(t){var r=e.halfBonds.get(t);n.push(r.ang)}),n=n.sort(function(t,e){return t-e});for(var r=[],o=0;o<n.length-1;++o)r.push(n[(o+1)%n.length]-n[o]);r.push(n[0]-n[n.length-1]+2*Math.PI);var i=0,a=-Math.PI/2;for(o=0;o<n.length;++o)r[o]>i&&(i=r[o],a=n[o]+r[o]/2);return new j(Math.cos(a),Math.sin(a))}function _(t,e,n,r){for(var o=0,i=t.visel,a=0;a<i.exts.length;++a){var s=i.exts[a].translate(e);o=Math.max(o,j.shiftRayBox(e,n,s))}return o>0&&(e=e.addScaled(n,o+r)),e}var x=t("../../util/box2abs"),w=t("./reobject"),S=t("../../util/scale"),O=t("../../chem/element"),A=t("../draw"),E=t("../util"),j=t("../../util/vec2"),P=t("../../chem/struct");r.prototype=new w,r.isSelectable=function(){return!0},r.prototype.getVBoxObj=function(t){return this.visel.boundingBox?w.prototype.getVBoxObj.call(this,t):new x(this.a.pp,this.a.pp)},r.prototype.drawHighlight=function(t){var e=this.makeHighlightPlate(t);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},r.prototype.makeHighlightPlate=function(t){var e=t.paper,n=t.options,r=S.obj2scaled(this.a.pp,n);return e.circle(r.x,r.y,n.atomSelectionPlateRadius).attr(n.highlightStyle)},r.prototype.makeSelectionPlate=function(t,e,n){var r=S.obj2scaled(this.a.pp,t.render.options);return e.circle(r.x,r.y,n.atomSelectionPlateRadius).attr(n.selectionStyle)},r.prototype.show=function(t,e,n){var r=t.render,_=S.obj2scaled(this.a.pp,r.options);if(this.hydrogenOnTheLeft=a(t.molecule,this),this.showLabel=o(t,r.options,this),this.showLabel){var w=s(this,r.paper,_,n),P=.5*n.lineWidth,T=w.rbb.width/2,C=-w.rbb.width/2,R=Math.floor(this.a.implicitH),N="H"===w.text;t.addReObjectPath("data",this.visel,w.path,_,!0);var k=null;if(n.showAtomIds&&(k={},k.text=e.toString(),k.path=r.paper.text(_.x,_.y,k.text).attr({font:n.font,"font-size":n.fontszsub,fill:"#070"}),k.rbb=E.relBox(k.path.getBBox()),A.recenterText(k.path,k.rbb),t.addReObjectPath("indices",this.visel,k.path,_)),this.setHighlight(this.highlight,r),this.a.alias||this.a.pseudo)return;var I=null;if(N&&R>0&&(I=u(this,r,R,T),T+=I.rbb.width+P,t.addReObjectPath("data",this.visel,I.path,_,!0)),0!=this.a.radical){var B=c(this,r);t.addReObjectPath("data",this.visel,B.path,_,!0)}if(0!=this.a.isotope){var M=l(this,r,C);C-=M.rbb.width+P,t.addReObjectPath("data",this.visel,M.path,_,!0)}if(!N&&R>0&&i(n.showHydrogenLabels,this)){var L=d(this,r,R,{hydrogen:{},hydroIndex:I,rightMargin:T,leftMargin:C}),D=L.hydrogen;I=L.hydroIndex,T=L.rightMargin,C=L.leftMargin,t.addReObjectPath("data",this.visel,D.path,_,!0),null!=I&&t.addReObjectPath("data",this.visel,I.path,_,!0)}if(0!=this.a.charge&&n.showCharge){var F=f(this,r,T);T+=F.rbb.width+P,t.addReObjectPath("data",this.visel,F.path,_,!0)}if(this.a.explicitValence>=0&&n.showValence){var G=p(this,r,T);T+=G.rbb.width+P,t.addReObjectPath("data",this.visel,G.path,_,!0)}if(this.a.badConn&&n.showValenceWarnings){var z=h(this,r,C,T);t.addReObjectPath("warnings",this.visel,z.path,_,!0)}k&&b(k.path,k.rbb,-.5*w.rbb.width-.5*k.rbb.width-P,.3*w.rbb.height)}if(this.a.attpnt){m(this,r,y(this,t.molecule),t.addReObjectPath.bind(t))}var U=g(this),W=v(this);if(U=(W.length>0?W+"\n":"")+(U.length>0?"."+U+".":""),U.length>0){var H=O.map[this.a.label],V=r.paper.text(_.x,_.y,U).attr({font:n.font,"font-size":n.fontszsub,fill:n.atomColoring&&H&&O[H].color?O[H].color:"#000"}),q=E.relBox(V.getBBox());A.recenterText(V,q);for(var K=y(this,t.molecule),Y=this.visel,$=3,Z=0;Z<Y.exts.length;++Z)$=Math.max($,j.shiftRayBox(_,K,Y.exts[Z].translate(_)));$+=j.shiftRayBox(_,K.negated(),x.fromRelBox(q)),K=K.scaled(8+$),b(V,q,K.x,K.y),t.addReObjectPath("data",this.visel,V,_,!0)}},e.exports=r},{"../../chem/element":516,"../../chem/struct":533,"../../util/box2abs":651,"../../util/scale":655,"../../util/vec2":657,"../draw":564,"../util":580,"./reobject":574}],569:[function(t,e,n){"use strict";function r(t){this.init("bond"),this.b=t,this.doubleBondShift=0}function o(t,e,n,r){return t.neighbors.findIndex(function(t){var o=r.molecule.halfBonds.get(t),i=o.bid;if(i===e)return!1;var a=r.bonds.get(i);return a.b.type===P.Bond.PATTERN.TYPE.SINGLE&&a.b.stereo===P.Bond.PATTERN.STEREO.UP?a.b.end===o.begin||a.boldStereo&&n:!(a.b.type!==P.Bond.PATTERN.TYPE.DOUBLE||a.b.stereo!==P.Bond.PATTERN.STEREO.NONE||!n||!a.boldStereo)})}function i(t,e,n){var r=[e.b.begin,e.b.end].map(function(e){var r=n.molecule.atoms.get(e),i=o(r,t,!0,n);return i<0?-1:r.neighbors[i]},this);console.assert(2===r.length),e.neihbid1=n.atoms.get(e.b.begin).showLabel?-1:r[0],e.neihbid2=n.atoms.get(e.b.end).showLabel?-1:r[1]}function a(t,e,n){var r=[e.b.begin,e.b.end].map(function(e){var r=n.molecule.atoms.get(e),i=o(r,t,!1,n);return i<0?-1:r.neighbors[i]},n);console.assert(2===r.length),e.boldStereo=r[0]>=0&&r[1]>=0}function s(t,e,n,r){var o=null,a=t.render,s=t.molecule,f=!t.atoms.get(n.begin).showLabel,p=!t.atoms.get(r.begin).showLabel;switch(e.b.type){case P.Bond.PATTERN.TYPE.SINGLE:switch(e.b.stereo){case P.Bond.PATTERN.STEREO.UP:i(n.bid,e,t),o=e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?c(a,n,r,e,s):u(a,n,r,e,s);break;case P.Bond.PATTERN.STEREO.DOWN:o=d(a,n,r);break;case P.Bond.PATTERN.STEREO.EITHER:o=h(a,n,r);break;default:o=T.bondSingle(a.paper,n,r,a.options)}break;case P.Bond.PATTERN.TYPE.DOUBLE:i(n.bid,e,t),o=e.b.stereo===P.Bond.PATTERN.STEREO.NONE&&e.boldStereo&&e.neihbid1>=0&&e.neihbid2>=0?l(a,n,r,e,s,f,p):m(a,n,r,e,f,p);break;case P.Bond.PATTERN.TYPE.TRIPLE:o=T.bondTriple(a.paper,n,r,a.options);break;case P.Bond.PATTERN.TYPE.AROMATIC:o=n.loop>=0&&s.loops.get(n.loop).aromatic||r.loop>=0&&s.loops.get(r.loop).aromatic?T.bondSingle(a.paper,n,r,a.options):v(a,n,r,e,f,p);break;case P.Bond.PATTERN.TYPE.SINGLE_OR_DOUBLE:o=g(a,n,r);break;case P.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC:case P.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC:o=v(a,n,r,e,f,p);break;case P.Bond.PATTERN.TYPE.ANY:o=T.bondAny(a.paper,n,r,a.options);break;default:throw new Error("Bond type "+e.b.type+" not supported")}return o}function u(t,e,n,r,o){var i=e.p,a=n.p,s=e.norm,u=t.options,c=.7*u.stereoBond,l=a.addScaled(s,c),f=a.addScaled(s,-c);if(r.neihbid2>=0){var d=p(n,r.neihbid2,u.stereoBond,o);l=d[0],f=d[1]}return T.bondSingleUp(t.paper,i,l,f,u)}function c(t,e,n,r,o){var i=t.options,a=p(e,r.neihbid1,i.stereoBond,o),s=p(n,r.neihbid2,i.stereoBond,o),u=a[0],c=a[1],l=s[0],f=s[1];return T.bondSingleStereoBold(t.paper,u,c,l,f,i)}function l(t,e,n,r,o,i,a){var s=e.p,u=n.p,l=e.norm,p=r.doubleBondShift,d=1.5*t.options.stereoBond,h=s.addScaled(l,d*p),m=u.addScaled(l,d*p);p>0?(i&&(h=h.addScaled(e.dir,d*f(e.rightCos,e.rightSin))),a&&(m=m.addScaled(e.dir,-d*f(n.leftCos,n.leftSin)))):p<0&&(i&&(h=h.addScaled(e.dir,d*f(e.leftCos,e.leftSin))),a&&(m=m.addScaled(e.dir,-d*f(n.rightCos,n.rightSin))));var g=c(t,e,n,r,o);return T.bondDoubleStereoBold(t.paper,g,h,m,t.options)}function f(t,e){return e<0||Math.abs(t)>.9?0:e/(1-t)}function p(t,e,n,r){var o=r.halfBonds.get(e),i=C.dot(t.dir,o.dir),a=C.cross(t.dir,o.dir),s=Math.sqrt(.5*(1-i)),u=o.dir.rotateSC((a>=0?-1:1)*s,Math.sqrt(.5*(1+i))),c=t.p.addScaled(u,.7*n/(s+.3)),l=t.p.addScaled(u.negated(),.7*n/(s+.3));return a>0?[c,l]:[l,c]}function d(t,e,n){var r=e.p,o=n.p,i=t.options,a=o.sub(r),s=a.length()+.2;a=a.normalized();var u=1.2*i.lineWidth,c=Math.max(Math.floor((s-i.lineWidth)/(i.lineWidth+u)),0)+2,l=s/(c-1);return T.bondSingleDown(t.paper,e,a,c,l,i)}function h(t,e,n){var r=e.p,o=n.p,i=t.options,a=o.sub(r),s=a.length();a=a.normalized();var u=.6*i.lineWidth,c=Math.max(Math.floor((s-i.lineWidth)/(i.lineWidth+u)),0)+2,l=s/(c-.5);return T.bondSingleEither(t.paper,e,a,c,l,i)}function m(t,e,n,r,o,i){var a=r.b.stereo===P.Bond.PATTERN.STEREO.CIS_TRANS,s=e.p,u=n.p,c=e.norm,l=a?0:r.doubleBondShift,p=t.options,d=p.bondSpace/2,h=d+l*d,m=l*d-d,g=s.addScaled(c,h),v=u.addScaled(c,h),b=s.addScaled(c,m),y=u.addScaled(c,m);return l>0?(o&&(g=g.addScaled(e.dir,p.bondSpace*f(e.rightCos,e.rightSin))),i&&(v=v.addScaled(e.dir,-p.bondSpace*f(n.leftCos,n.leftSin)))):l<0&&(o&&(b=b.addScaled(e.dir,p.bondSpace*f(e.leftCos,e.leftSin))),i&&(y=y.addScaled(e.dir,-p.bondSpace*f(n.rightCos,n.rightSin)))),T.bondDouble(t.paper,g,b,v,y,a,p)}function g(t,e,n){var r=e.p,o=n.p,i=t.options,a=(C.dist(r,o)/(i.bondSpace+i.lineWidth)).toFixed()-0;return 1&a||(a+=1),T.bondSingleOrDouble(t.paper,e,n,a,i)}function v(t,e,n,r,o,i){var a=[.125,.125,.005,.125],s=null,u=null,c=t.options,l=r.doubleBondShift;r.b.type==P.Bond.PATTERN.TYPE.SINGLE_OR_AROMATIC&&(s=l>0?1:2,u=a.map(function(t){return t*c.scale})),r.b.type==P.Bond.PATTERN.TYPE.DOUBLE_OR_AROMATIC&&(s=3,u=a.map(function(t){return t*c.scale}));var f=b(e,n,l,o,i,c.bondSpace,s,u);return T.bondAromatic(t.paper,f,l,c)}function b(t,e,n,r,o,i,a,s){var u=t.p,c=e.p,l=t.norm,p=i/2,d=p+n*p,h=n*p-p,m=u.addScaled(l,d),g=c.addScaled(l,d),v=u.addScaled(l,h),b=c.addScaled(l,h);return n>0?(r&&(m=m.addScaled(t.dir,i*f(t.rightCos,t.rightSin))),o&&(g=g.addScaled(t.dir,-i*f(e.leftCos,e.leftSin)))):n<0&&(r&&(v=v.addScaled(t.dir,i*f(t.leftCos,t.leftSin))),o&&(b=b.addScaled(t.dir,-i*f(e.rightCos,e.rightSin)))),T.aromaticBondPaths(m,v,g,b,a,s)}function y(t,e,n,r){var o=n.p,i=r.p,a=i.add(o).scaled(.5),s=i.sub(o).normalized(),u=s.rotateSC(1,0),c=[],l=t.options.lineWidth,f=t.options.bondSpace/2,p=l,d=2*l,h=1.5*f,m=1.5*f,g=3*f;switch(e.b.reactingCenterStatus){case P.Bond.PATTERN.REACTING_CENTER.NOT_CENTER:c.push(a.addScaled(u,g).addScaled(s,.2*g)),c.push(a.addScaled(u,-g).addScaled(s,-.2*g)),c.push(a.addScaled(u,g).addScaled(s,-.2*g)),c.push(a.addScaled(u,-g).addScaled(s,.2*g));break;case P.Bond.PATTERN.REACTING_CENTER.CENTER:c.push(a.addScaled(u,g).addScaled(s,.2*g).addScaled(s,p)),c.push(a.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,p)),c.push(a.addScaled(u,g).addScaled(s,.2*g).addScaled(s,-p)),c.push(a.addScaled(u,-g).addScaled(s,-.2*g).addScaled(s,-p)),c.push(a.addScaled(s,h).addScaled(u,m)),c.push(a.addScaled(s,-h).addScaled(u,m)),c.push(a.addScaled(s,h).addScaled(u,-m)),c.push(a.addScaled(s,-h).addScaled(u,-m));break;case P.Bond.PATTERN.REACTING_CENTER.MADE_OR_BROKEN:c.push(a.addScaled(u,g).addScaled(s,d)),c.push(a.addScaled(u,-g).addScaled(s,d)),c.push(a.addScaled(u,g).addScaled(s,-d)),c.push(a.addScaled(u,-g).addScaled(s,-d));break;case P.Bond.PATTERN.REACTING_CENTER.ORDER_CHANGED:c.push(a.addScaled(u,g)),c.push(a.addScaled(u,-g));break;case P.Bond.PATTERN.REACTING_CENTER.MADE_OR_BROKEN_AND_CHANGED:c.push(a.addScaled(u,g).addScaled(s,d)),c.push(a.addScaled(u,-g).addScaled(s,d)),c.push(a.addScaled(u,g).addScaled(s,-d)),c.push(a.addScaled(u,-g).addScaled(s,-d)),c.push(a.addScaled(u,g)),c.push(a.addScaled(u,-g));break;default:return null}return T.reactingCenter(t.paper,c,t.options)}function _(t,e,n,r){var o=t.options,i=null;if(e.b.topology==P.Bond.PATTERN.TOPOLOGY.RING)i="rng";else{if(e.b.topology!=P.Bond.PATTERN.TOPOLOGY.CHAIN)return null;i="chn"}var a=n.p,s=r.p,u=s.add(a).scaled(.5),c=s.sub(a).normalized(),l=c.rotateSC(1,0),f=o.lineWidth;e.doubleBondShift>0?l=l.scaled(-e.doubleBondShift):0==e.doubleBondShift&&(f+=o.bondSpace/2);var p=new C(2,1).scaled(o.bondSpace);e.b.type==P.Bond.PATTERN.TYPE.TRIPLE&&(f+=o.bondSpace);var d=u.add(new C(l.x*(p.x+f),l.y*(p.y+f)));return T.topologyMark(t.paper,d,i,o)}function x(t,e,n,r,o,i,a,s){var u=C.lc(n.p,i,r.p,a,s,o),c=e.text(u.x,u.y,t.toString()),l=R.relBox(c.getBBox());return T.recenterText(c,l),c}function w(t,e){var n,r;if(n=e.halfBonds.get(t.b.hb1).loop,r=e.halfBonds.get(t.b.hb2).loop,n>=0&&r>=0){var o=e.loops.get(n).dblBonds,i=e.loops.get(r).dblBonds,a=e.loops.get(n).hbs.length,s=e.loops.get(r).hbs.length;t.doubleBondShift=A(a,s,o,i)}else t.doubleBondShift=n>=0?-1:r>=0?1:E(e,t)}function S(t,e,n){var r=e.render,o=e.atoms.get(t.b.begin),i=e.atoms.get(t.b.end),a=N.obj2scaled(o.a.pp,r.options),s=N.obj2scaled(i.a.pp,r.options),u=e.molecule.halfBonds.get(t.b.hb1),c=e.molecule.halfBonds.get(t.b.hb2);u.p=O(o,a,u.dir,2*n.lineWidth),c.p=O(i,s,c.dir,2*n.lineWidth),t.b.center=C.lc2(o.a.pp,.5,i.a.pp,.5),t.b.len=C.dist(a,s),t.b.sb=5*n.lineWidth,t.b.sa=Math.max(t.b.sb,t.b.len/2-2*n.lineWidth),t.b.angle=180*Math.atan2(u.dir.y,u.dir.x)/Math.PI}function O(t,e,n,r){for(var o=0,i=t.visel,a=0;a<i.exts.length;++a){var s=i.exts[a].translate(e);o=Math.max(o,C.shiftRayBox(e,n,s))}return o>0&&(e=e.addScaled(n,o+r)),e}function A(t,e,n,r){return 6==t&&6!=e&&(n>1||1==r)?-1:6==e&&6!=t&&(r>1||1==n)?1:e*n>t*r?-1:e*n<t*r?1:e>t?-1:1}function E(t,e){var n=t.halfBonds.get(e.b.hb1),r=t.halfBonds.get(e.b.hb2),o=(n.leftSin>.3?1:0)+(r.rightSin>.3?1:0),i=(r.leftSin>.3?1:0)+(n.rightSin>.3?1:0);return o>i?-1:o<i?1:(n.leftSin>.3?1:0)+(n.rightSin>.3?1:0)==1?1:0}var j=t("./reobject"),P=t("../../chem/struct"),T=t("../draw"),C=t("../../util/vec2"),R=t("../util"),N=t("../../util/scale");r.prototype=new j,r.isSelectable=function(){return!0},r.prototype.drawHighlight=function(t){var e=this.makeHighlightPlate(t);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},r.prototype.makeHighlightPlate=function(t){var e=t.options;S(this,t.ctab,e);var n=N.obj2scaled(this.b.center,e);return t.paper.circle(n.x,n.y,.8*e.atomSelectionPlateRadius).attr(e.highlightStyle)},r.prototype.makeSelectionPlate=function(t,e,n){S(this,t,n);var r=N.obj2scaled(this.b.center,n);return e.circle(r.x,r.y,.8*n.atomSelectionPlateRadius).attr(n.selectionStyle)},r.prototype.show=function(t,e,n){var r=t.render,o=t.molecule,i=r.paper,u=o.halfBonds.get(this.b.hb1),c=o.halfBonds.get(this.b.hb2);a(e,this,t),S(this,t,n),w(this,o),this.path=s(t,this,u,c),this.rbb=R.relBox(this.path.getBBox()),t.addReObjectPath("data",this.visel,this.path,null,!0);var l={};l.path=y(r,this,u,c),l.path&&(l.rbb=R.relBox(l.path.getBBox()),t.addReObjectPath("data",this.visel,l.path,null,!0));var f={};f.path=_(r,this,u,c),f.path&&(f.rbb=R.relBox(f.path.getBBox()),t.addReObjectPath("data",this.visel,f.path,null,!0)),this.setHighlight(this.highlight,r);var p=null,d=.6*n.subFontSize;n.showBondIds&&(p=x(e,i,u,c,d,.5,.5,u.norm),t.addReObjectPath("indices",this.visel,p)),n.showHalfBondIds&&(p=x(this.b.hb1,i,u,c,d,.8,.2,u.norm),t.addReObjectPath("indices",this.visel,p),p=x(this.b.hb2,i,u,c,d,.2,.8,c.norm),t.addReObjectPath("indices",this.visel,p)),n.showLoopIds&&!n.showBondIds&&(p=x(u.loop,i,u,c,d,.5,.5,c.norm),t.addReObjectPath("indices",this.visel,p),p=x(c.loop,i,u,c,d,.5,.5,u.norm),t.addReObjectPath("indices",this.visel,p))},e.exports=r},{"../../chem/struct":533,"../../util/scale":655,"../../util/vec2":657,"../draw":564,"../util":580,"./reobject":574}],570:[function(t,e,n){"use strict";function r(t){this.init("chiralFlag"),this.pp=t}var o=t("../../util/box2abs"),i=t("../../util/scale"),a=t("./reobject");r.prototype=new a,r.isSelectable=function(){return!0},r.prototype.highlightPath=function(t){var e=o.fromRelBox(this.path.getBBox()),n=e.p1.sub(e.p0),r=e.p0.sub(t.options.offset);return t.paper.rect(r.x,r.y,n.x,n.y)},r.prototype.drawHighlight=function(t){var e=this.highlightPath(t).attr(t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},r.prototype.makeSelectionPlate=function(t,e,n){return this.highlightPath(t.render).attr(n.selectionStyle)},r.prototype.show=function(t,e,n){var r=t.render;if(!(t.chiralFlagsChanged[e]<=0)){var o=r.paper,a=i.obj2scaled(this.pp,n);this.path=o.text(a.x,a.y,"Chiral").attr({font:n.font,"font-size":n.fontsz,fill:"#000"}),r.ctab.addReObjectPath("data",this.visel,this.path,null,!0)}},e.exports=r},{"../../util/box2abs":651,"../../util/scale":655,"./reobject":574}],571:[function(t,e,n){"use strict";function r(t){this.init("sgroupData"),this.sgroup=t}var o=t("./reobject"),i=t("../../util/scale");r.prototype=new o,r.isSelectable=function(){return!0},r.prototype.highlightPath=function(t){var e=this.sgroup.dataArea,n=i.obj2scaled(e.p0,t.options),r=i.obj2scaled(e.p1,t.options).sub(n);return t.paper.rect(n.x,n.y,r.x,r.y)},r.prototype.drawHighlight=function(t){var e=this.highlightPath(t).attr(t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},r.prototype.makeSelectionPlate=function(t,e,n){return this.highlightPath(t.render).attr(n.selectionStyle)},e.exports=r},{"../../util/scale":655,"./reobject":574}],572:[function(t,e,n){(function(n){"use strict";function r(t){this.init("frag"),this.item=t}var o=t("../../util/box2abs"),i=t("../../util/vec2"),a=t("./reobject"),s=t("../../util/scale");r.prototype=new a,r.isSelectable=function(){return!1},r.prototype.fragGetAtoms=function(t,e){var n=[];return t.ctab.atoms.each(function(t,r){r.a.fragment==e&&n.push(t)},this),n},r.prototype.fragGetBonds=function(t,e){var n=[];return t.ctab.bonds.each(function(r,o){t.ctab.atoms.get(o.b.begin).a.fragment==e&&t.ctab.atoms.get(o.b.end).a.fragment==e&&n.push(r)},this),n},r.prototype.calcBBox=function(t,e,r){var a;return t.atoms.each(function(t,u){if(u.a.fragment==e){var c=u.visel.boundingBox;if(c)r||(console.warn("No boundingBox fragment precalc"),r=n._ui_editor.render),c=c.translate((r.options.offset||new i).negated()).transform(s.scaled2obj,r.options);else{c=new o(u.a.pp,u.a.pp);var l=new i(.05*3,.05*3);c=c.extend(l,l)}a=a?o.union(a,c):c}}),a},r.prototype._draw=function(t,e,n){var r=this.calcBBox(t.ctab,e,t);if(r){var o=s.obj2scaled(new i(r.p0.x,r.p0.y),t.options),a=s.obj2scaled(new i(r.p1.x,r.p1.y),t.options);return t.paper.rect(o.x,o.y,a.x-o.x,a.y-o.y,0).attr(n)}console.assert(null,"Empty fragment")},r.prototype.draw=function(t){return null},r.prototype.drawHighlight=function(t){},r.prototype.setHighlight=function(t,e){var n=e.ctab.frags.keyOf(this);void 0!==n&&(e.ctab.atoms.each(function(r,o){o.a.fragment==n&&o.setHighlight(t,e)},this),e.ctab.bonds.each(function(r,o){e.ctab.atoms.get(o.b.begin).a.fragment==n&&o.setHighlight(t,e)},this))},e.exports=r}).call(this,"undefined"!=typeof global?global:"undefined"!=typeof self?self:"undefined"!=typeof window?window:{})},{"../../util/box2abs":651,"../../util/scale":655,"../../util/vec2":657,"./reobject":574}],573:[function(t,e,n){"use strict";function r(t){this.loop=t,this.visel=new i("loop"),this.centre=new o,this.radius=new o}var o=t("../../util/vec2"),i=t("./visel"),a=t("./reobject"),s=t("../../util/scale"),u=t("../util"),c=t("../../chem/struct"),l=u.tfx;r.prototype=new a,r.isSelectable=function(){return!1},r.prototype.show=function(t,e,n){var r=t.render,i=r.paper,a=t.molecule,u=this.loop;this.centre=new o,u.hbs.forEach(function(e){var r=a.halfBonds.get(e),o=t.bonds.get(r.bid),i=s.obj2scaled(t.atoms.get(r.begin).a.pp,n);o.b.type!==c.Bond.PATTERN.TYPE.AROMATIC&&(u.aromatic=!1),this.centre.add_(i)},this),u.convex=!0;for(var f=0;f<this.loop.hbs.length;++f){var p=a.halfBonds.get(u.hbs[f]),d=a.halfBonds.get(u.hbs[(f+1)%u.hbs.length]),h=Math.atan2(o.cross(p.dir,d.dir),o.dot(p.dir,d.dir));h>0&&(u.convex=!1)}if(this.centre=this.centre.scaled(1/u.hbs.length),this.radius=-1,u.hbs.forEach(function(e){var r=a.halfBonds.get(e),i=s.obj2scaled(t.atoms.get(r.begin).a.pp,n),u=s.obj2scaled(t.atoms.get(r.end).a.pp,n),c=o.diff(u,i).rotateSC(1,0).normalized(),l=o.dot(o.diff(i,this.centre),c);this.radius=this.radius<0?l:Math.min(this.radius,l)},this),this.radius*=.7,u.aromatic){var m=null;if(u.convex&&n.aromaticCircle)m=i.circle(this.centre.x,this.centre.y,this.radius).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"]});else{var g="";for(f=0;f<u.hbs.length;++f){p=a.halfBonds.get(u.hbs[f]),d=a.halfBonds.get(u.hbs[(f+1)%u.hbs.length]),h=Math.atan2(o.cross(p.dir,d.dir),o.dot(p.dir,d.dir));var v=(Math.PI-h)/2,b=d.dir.rotate(v),y=s.obj2scaled(t.atoms.get(d.begin).a.pp,n),_=Math.sin(v);Math.abs(_)<.1&&(_=.1*_/Math.abs(_));var x=n.bondSpace/_,w=y.addScaled(b,-x);g+=0===f?"M":"L",g+=l(w.x)+","+l(w.y)}g+="Z",m=i.path(g).attr({stroke:"#000","stroke-width":n.lineattr["stroke-width"],"stroke-dasharray":"- "})}t.addReObjectPath("data",this.visel,m,null,!0)}},r.prototype.isValid=function(t,e){var n=t.halfBonds,r=this.loop,o=!1;return r.hbs.forEach(function(t){n.has(t)&&n.get(t).loop===e||(o=!0)},this),!o},e.exports=r},{"../../chem/struct":533,
"../../util/scale":655,"../../util/vec2":657,"../util":580,"./reobject":574,"./visel":579}],574:[function(t,e,n){"use strict";function r(){}var o=t("./visel"),i=t("../../util/scale");r.prototype.init=function(t){this.visel=new o(t),this.highlight=!1,this.highlighting=null,this.selected=!1,this.selectionPlate=null},r.prototype.getVBoxObj=function(t){var e=this.visel.boundingBox;return null===e?null:(t.options.offset&&(e=e.translate(t.options.offset.negated())),e.transform(i.scaled2obj,t.options))},r.prototype.setHighlight=function(t,e){if(t){var n="highlighting"in this&&null!=this.highlighting;n&&(n="set"==this.highlighting.type?!this.highlighting[0].removed:!this.highlighting.removed),n?this.highlighting.show():(e.paper.setStart(),this.drawHighlight(e),this.highlighting=e.paper.setFinish())}else this.highlighting&&this.highlighting.hide();this.highlight=t},r.prototype.drawHighlight=function(){console.assert("ReObject.drawHighlight is not overridden")},r.prototype.makeSelectionPlate=function(){console.assert(null,"ReObject.makeSelectionPlate is not overridden")},e.exports=r},{"../../util/scale":655,"./visel":579}],575:[function(t,e,n){"use strict";function r(t){this.init("rgroup"),this.labelBox=null,this.item=t}function o(t,e,n,r){r=c.obj2scaled(r||new a(1,0),e.options);var o=Math.min(.25,.3*n.sz().x),i=n.p1.y-n.p0.y,s=.5*(n.p1.y+n.p0.y),l=u.bracket(e.paper,r.negated(),r.negated().rotateSC(1,0),c.obj2scaled(new a(n.p0.x,s),e.options),o,i,e.options),f=u.bracket(e.paper,r,r.rotateSC(1,0),c.obj2scaled(new a(n.p1.x,s),e.options),o,i,e.options);return t.push(l,f)}var i=t("../../util/box2abs"),a=t("../../util/vec2"),s=t("../util"),u=t("../draw"),c=t("../../util/scale"),l=t("./reobject"),f=new a(.05*3,.05*3);r.prototype=new l,r.isSelectable=function(){return!1},r.prototype.getAtoms=function(t){var e=[];return this.item.frags.each(function(n,r){e=e.concat(t.ctab.frags.get(r).fragGetAtoms(t,r))}),e},r.prototype.getBonds=function(t){var e=[];return this.item.frags.each(function(n,r){e=e.concat(t.ctab.frags.get(r).fragGetBonds(t,r))}),e},r.prototype.calcBBox=function(t){var e;return this.item.frags.each(function(n,r){var o=t.ctab.frags.get(r).calcBBox(t.ctab,r,t);o&&(e=e?i.union(e,o):o)}),e=e.extend(f,f)},r.prototype.draw=function(t,e){var n=this.calcBBox(t);if(n){var r={data:[]},a=c.obj2scaled(n.p0,e),u=c.obj2scaled(n.p1,e),l=t.paper.set();o(l,t,n),r.data.push(l);var f=t.ctab.rgroups.keyOf(this),p=t.paper.set(),d=t.paper.text(a.x,(a.y+u.y)/2,"R"+f+"=").attr({font:e.font,"font-size":e.fontRLabel,fill:"black"}),h=s.relBox(d.getBBox());d.translateAbs(-h.width/2-e.lineWidth,0),p.push(d);var m={font:e.font,"font-size":e.fontRLogic,fill:"black"},g=[];g.push((this.item.ifthen>0?"IF ":"")+"R"+f.toString()+(this.item.range.length>0?this.item.range.startsWith(">")||this.item.range.startsWith("<")||this.item.range.startsWith("=")?this.item.range:"="+this.item.range:">0")+(this.item.resth?" (RestH)":"")+(this.item.ifthen>0?"\nTHEN R"+this.item.ifthen.toString():""));for(var v=h.height/2+e.lineWidth/2,b=0;b<g.length;++b){var y=t.paper.text(a.x,(a.y+u.y)/2,g[b]).attr(m),_=s.relBox(y.getBBox());v+=_.height/2,y.translateAbs(-_.width/2-6*e.lineWidth,v),v+=_.height/2+e.lineWidth/2,r.data.push(y),p.push(y)}return r.data.push(d),this.labelBox=i.fromRelBox(p.getBBox()).transform(c.scaled2obj,t.options),r}return{}},r.prototype._draw=function(t,e,n){var r=this.getVBoxObj(t).extend(f,f);if(r){var o=c.obj2scaled(r.p0,t.options),i=c.obj2scaled(r.p1,t.options);return t.paper.rect(o.x,o.y,i.x-o.x,i.y-o.y,0).attr(n)}},r.prototype.drawHighlight=function(t){var e=t.ctab.rgroups.keyOf(this);if(void 0!==e){var n=this._draw(t,e,t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,n),this.item.frags.each(function(e,n){t.ctab.frags.get(n).drawHighlight(t)},this),n}},r.prototype.show=function(t,e,n){var r=this.draw(t.render,n);for(var o in r)if(r.hasOwnProperty(o))for(;r[o].length>0;)t.addReObjectPath(o,this.visel,r[o].shift(),null,!0)},e.exports=r},{"../../util/box2abs":651,"../../util/scale":655,"../../util/vec2":657,"../draw":564,"../util":580,"./reobject":574}],576:[function(t,e,n){"use strict";function r(t){this.init("rxnArrow"),this.item=t}var o=t("./reobject"),i=t("../../util/box2abs"),a=t("../../util/vec2"),s=t("../draw"),u=t("../util"),c=t("../../util/scale");r.prototype=new o,r.isSelectable=function(){return!0},r.prototype.highlightPath=function(t){var e=c.obj2scaled(this.item.pp,t.options),n=t.options.scale;return t.paper.rect(e.x-n,e.y-n/4,2*n,n/2,n/8)},r.prototype.drawHighlight=function(t){var e=this.highlightPath(t).attr(t.options.highlightStyle);return t.ctab.addReObjectPath("highlighting",this.visel,e),e},r.prototype.makeSelectionPlate=function(t,e,n){return this.highlightPath(t.render).attr(n.selectionStyle)},r.prototype.show=function(t,e,n){var 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this.highlightPath(t.render).attr(n.selectionStyle)},r.prototype.show=function(t,e,n){var r=t.render,o=u.obj2scaled(this.item.pp,n),c=a.plus(r.paper,o,n),l=n.offset;null!=l&&c.translateAbs(l.x,l.y),this.visel.add(c,i.fromRelBox(s.relBox(c.getBBox())))},e.exports=r},{"../../util/box2abs":651,"../../util/scale":655,"../draw":564,"../util":580,"./reobject":574}],578:[function(t,e,n){"use strict";function r(t){this.init("sgroup"),this.item=t}function o(t,e,n,r,o,i,a,s,u,c){function l(n,r){var o=v.obj2scaled(w.c.addScaled(w.n,r*w.h),e.options),i=e.paper.text(o.x,o.y,n).attr({font:e.options.font,"font-size":e.options.fontszsub});c&&i.attr(c);var a=d.fromRelBox(g.relBox(i.getBBox())),s=Math.max(m.shiftRayBox(o,w.d.negated(),a),3)+2;i.translateAbs(s*w.d.x,s*w.d.y),t.push(i)}for(var f=p(e.ctab.molecule,r,o,i,a,e,n.id),h=-1,b=0;b<f.length;++b){var 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