/////////////////////////////////////////
// Functions to keep after refactoring //
/////////////////////////////////////////
var syncKetcherLock = 0;
var ignoreKetcherUpdates = 0
var ignoreTextFieldUpdates = 0
// The SMILES generated by Ketcher might look different than the one inserted
// however we need this for internal comparison to check whether the SMILES taken
// from the TextInput generates the same smiles.
var SMILES = "";
function syncTextInputToKetcher(textInputId, ketcherId) {
var ketcher = getKetcher(ketcherId);
var textInputSMILES = $('#' + textInputId).val();
data = {
"struct": textInputSMILES,
"output_format": "chemical/x-mdl-molfile",
"options": {
"smart-layout": true,
"ignore-stereochemistry-errors": true,
"mass-skip-error-on-pseudoatoms": false,
"gross-formula-add-rsites": true
}
}
ketcher.server.layout(data).then(
function(response) {
if(response.struct != '') {
console.log("Writing " + textInputSMILES + " to Ketcher");
ketcher.setMolecule(textInputSMILES);
// Wait for ketcher to accept the change and set global SMILES
setTimeout(function() {
SMILES = ketcher.getSmiles();
}, 250);
}
}
).catch(
function(res) {
console.log("Promise failed" + res);
}
);
}
function syncKetcherToTextInput(ketcherId, textInputId) {
// Obtain values
var ketcher = getKetcher(ketcherId);
// Get the SMILES of the molecule currently drawn in Ketcher
var tempKetcherSMILES;
try {
tempKetcherSMILES = ketcher.getSmiles();
} catch(err) {
console.log(err);
return;
}
// compare to SMILES from global scope
if(SMILES == tempKetcherSMILES) {
// There was no change originating from TextInput
return
} else {
SMILES = tempKetcherSMILES;
$("#" + textInputId).val(SMILES);
}
}
function syncKetcherAndTextInput(origin, ketcherId, textInputId) {
// check if function is "locked"
if(origin == 'ketcher') {
// Early exit - no op
if (ignoreKetcherUpdates == 1) {
return;
}
// Lock updates triggered by textInput
ignoreTextFieldUpdates = 1;
// Do the sync
syncKetcherToTextInput(ketcherId, textInputId);
ignoreTextFieldUpdates = 0;
} else {
// Early exit - no op
if(ignoreTextFieldUpdates == 1) {
return;
}
ignoreKetcherUpdates = 1;
// Do the sync
syncTextInputToKetcher(textInputId, ketcherId);
ignoreKetcherUpdates = 0;
}
}
// Returns the ketcher object usually located in an iframe
function getKetcher(idToUse){
if (idToUse === undefined) {
console.log("getKetcher() called without id!");
idToUse = 'ifKetcher';
}
var ketcherFrame = document.getElementById(idToUse);
if ('contentDocument' in ketcherFrame) {
return ketcherFrame.contentWindow.ketcher;
} else { // IE7
return document.frames[idToUse].window.ketcher;
}
}
function enterKeyPressed(event){
// 13 means return/enter
if (event.which == 13 || event.keyCode == 13) {
return false;
}
return true
};
// Function to attach an RSS feed available at feedUrl and attaches it to attachElement
function loadRSSFeed(attachElement, feedUrl) {
$.ajax(feedUrl, {
accepts:{
xml:"application/rss+xml"
},
dataType:"xml",
success:function(data) {
$(data).find("item").each(function () {
var el = $(this);
document.getElementById(attachElement).innerHTML += '
"
+ "
"
+ "
"
+ accordionTitle + reviewStatus
+ "
"
+ "
";
}
function makeAccordionPanel(accordionId, panelName, panelContent, collapsed, id) {
if(panelContent == "" || panelContent == "no description") {
return "";
}
if(collapsed == true) {
collapsed = "in";
} else {
collapsed = "";
}
var panelId = typeof id === "undefined" ? cleanIdName(panelName) : id;
return "
"
+ "
"
+ "
"
+ panelContent
+ "
"
+ "
";
}
function fillPRCurve(modelUri, onclick){
if (modelUri == '') {
return;
}
// clear div
$('#plotDiv').empty();
// for the time being add animation
makeLoadingGif('#plotDiv');
$.getJSON(modelUri + "?prcurve", function (result) {
// remove loading gif
$('#plotDiv').empty();
// check if model is in a proper state
if(result.hasOwnProperty('error')){
var content = '
'+result.error+' \nYou can check the model
here.
';
$('#plotDiv').append(content);
return
}
var chartPanel = '
';
$('#plotDiv').append(chartPanel);
// Labels
var x = ['Recall'];
var y = ['Precision'];
var thres = ['threshold'];
// Compare function for the given array
function compare(a, b) {
if (a.threshold < b.threshold)
return -1;
else if (a.threshold > b.threshold)
return 1;
else
return 0;
}
// gets the index for a certain value
function getIndexForValue(data, val, val_name) {
for(var idx in data) {
if(data[idx][val_name] == val) {
return idx;
}
}
return -1;
}
var data = result.prdata;
var dataLength = Object.keys(data).length;
data.sort(compare);
// collect data in 3 individual arrays
for (var idx in data) {
var d = data[idx];
x.push(d.recall);
y.push(d.precision);
thres.push(d.threshold);
}
// generate the actual chart with values collected above
var chart = c3.generate({
bindto: '#chart',
data: {
onclick: function (d, e) {
var idx = d.index;
var thresh = data[dataLength-idx-1].threshold;
onclick(thresh)
},
x: 'Recall',
y: 'Precision',
columns: [
x,
y,
//thres
]
},
size: {
height: 400, // TODO: Make variable to current modal width
width: 480
},
axis: {
x: {
max: 1,
min: 0,
label: 'Recall',
padding: 0,
tick: {
fit: true,
values: [0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0]
}
},
y: {
max: 1,
min: 0,
label: 'Precision',
padding: 0,
tick: {
fit: true,
values: [0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0]
}
}
},
point: {
r: 4
},
tooltip: {
format: {
title: function (recall) {
idx = getIndexForValue(data, recall, "recall");
if(idx != -1) {
return "Threshold: " + data[idx].threshold;
}
return "";
},
value: function (precision, ratio, id) {
return undefined;
}
}
},
zoom: {
enabled: true
}
});
});
}
function handleAssessmentResponse(depict_url, data) {
var inside_app_domain = "
This compound is " + (data["assessment"]["inside_app_domain"] ? "inside" : "outside") + " the Applicability Domain derived from the chemical (PCA) space constructed using the training data." + "";
var functionalGroupsImgSrc = null;
var reactivityCentersImgSrc = null;
if (data['assessment']['node'] !== undefined) {
functionalGroupsImgSrc = "

";
reactivityCentersImgSrc = "

"
} else {
functionalGroupsImgSrc = "

";
reactivityCentersImgSrc = "

"
}
tpl = `
${inside_app_domain}
${functionalGroupsImgSrc}
${reactivityCentersImgSrc}
`
var transformations = '';
for (t in data['assessment']['transformations']) {
transObj = data['assessment']['transformations'][t];
var neighbors = '';
for (n in transObj['neighbors']) {
neighObj = transObj['neighbors'][n];
var neighImg = "

";
var objLink = `
${neighObj['name']}`
var neighPredProb = "
Predicted probability: " + neighObj['probability'].toFixed(2) + "";
var pwLinks = '';
for (pw in neighObj['related_pathways']) {
var pwObj = neighObj['related_pathways'][pw];
pwLinks += "
" + pwObj['name'] + "";
}
var expPathways = `
`
if (pwLinks === '') {
expPathways = ''
}
neighbors += `
`
}
var panelName = null;
var objLink = null;
if (transObj['is_predicted']) {
panelName = `Predicted Transformation by ${transObj['rule']['name']}`;
for (e in transObj['edges']) {
objLink = `
${transObj['edges'][e]['name']}`
break;
}
} else {
panelName = `Potential Transformation by applying ${transObj['rule']['name']}`;
objLink = `
${transObj['rule']['name']}`
}
var predProb = "
Predicted probability: " + transObj['probability'].toFixed(2) + "";
var timesTriggered = "
This rule has triggered " + transObj['times_triggered'] + " times in the training set";
var reliability = "
Reliability: " + transObj['reliability'].toFixed(2) + " (" + (transObj['reliability'] > data['ad_params']['reliability_threshold'] ? ">" : "<") + " Reliability Threshold of " + data['ad_params']['reliability_threshold'] + ") ";
var localCompatibility = "
Local Compatibility: " + transObj['local_compatibility'].toFixed(2) + " (" + (transObj['local_compatibility'] > data['ad_params']['local_compatibility_threshold'] ? ">" : "<") + " Local Compatibility Threshold of " + data['ad_params']['local_compatibility_threshold'] + ")";
var transImg = "

";
var transformation = `
`
transformations += transformation;
}
res = tpl + transformations;
$("#appDomainAssessmentResultTable").append(res);
}