forked from enviPath/enviPy
155 lines
6.6 KiB
JavaScript
155 lines
6.6 KiB
JavaScript
/****************************************************************************
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* Copyright 2017 EPAM Systems
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*
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* Licensed under the Apache License, Version 2.0 (the "License");
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* you may not use this file except in compliance with the License.
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* You may obtain a copy of the License at
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*
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* http://www.apache.org/licenses/LICENSE-2.0
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*
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* Unless required by applicable law or agreed to in writing, software
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* distributed under the License is distributed on an "AS IS" BASIS,
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* WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
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* See the License for the specific language governing permissions and
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* limitations under the License.
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***************************************************************************/
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import molfile from '../../chem/molfile';
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export default [
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'Benzene\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 6 6 0 0 0 999 V2000\n' +
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' 0.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 2 3 2 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 4 5 2 0 0 0\n' +
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' 5 6 1 0 0 0\n' +
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' 6 1 2 0 0 0\n' +
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'M END\n',
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'Cyclopentadiene\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 5 5 0 0 0 999 V2000\n' +
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' 0.0000 1.4257 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.8090 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.5000 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -0.5000 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -0.8090 0.8379 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 2 3 2 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 4 5 2 0 0 0\n' +
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' 5 1 1 0 0 0\n' +
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'M END\n',
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'Cyclohexane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 6 6 0 0 0 999 V2000\n' +
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' 0.8660 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7320 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7320 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 2 3 1 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 4 5 1 0 0 0\n' +
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' 5 6 1 0 0 0\n' +
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' 6 1 1 0 0 0\n' +
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'M END\n',
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'Cyclopentane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 5 5 0 0 0 999 V2000\n' +
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' 0.8090 1.5389 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.6180 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.3090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.3090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 2 3 1 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 4 5 1 0 0 0\n' +
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' 5 1 1 0 0 0\n' +
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'M END\n',
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'Cyclopropane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 3 3 0 0 0 999 V2000\n' +
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' -3.2250 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -2.2250 -0.2750 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -2.7250 0.5910 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 2 3 1 0 0 0\n' +
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' 1 3 1 0 0 0\n' +
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'M END\n',
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'Cyclobutane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 4 4 0 0 0 999 V2000\n' +
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' -3.8250 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -3.8250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -2.8250 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' -2.8250 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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' 1 3 1 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 4 2 1 0 0 0\n' +
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'M END\n',
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'Cycloheptane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 7 7 0 0 0 999 V2000\n' +
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' 0.0000 1.6293 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.7835 2.2465 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7559 2.0242 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 2.1897 1.1289 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 0.6228 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7566 0.2224 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.7835 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 6 7 1 0 0 0\n' +
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' 5 7 1 0 0 0\n' +
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' 1 5 1 0 0 0\n' +
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' 4 6 1 0 0 0\n' +
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' 3 4 1 0 0 0\n' +
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' 2 3 1 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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'M END\n',
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'Cyclooctane\n' +
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' Ketcher 11161218352D 1 1.00000 0.00000 0\n' +
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'\n' +
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' 8 8 0 0 0 999 V2000\n' +
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' 0.0000 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.0000 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.7053 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 0.7056 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 2.4133 0.7053 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 2.4133 1.7078 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 1.7079 2.4131 0.0000 C 0 0 0 0 0 0 0 0 0\n' +
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' 8 3 1 0 0 0\n' +
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' 7 8 1 0 0 0\n' +
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' 6 7 1 0 0 0\n' +
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' 5 6 1 0 0 0\n' +
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' 4 5 1 0 0 0\n' +
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' 1 4 1 0 0 0\n' +
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' 2 3 1 0 0 0\n' +
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' 1 2 1 0 0 0\n' +
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'M END\n'
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].map(structStr => molfile.parse(structStr));
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