@datagrok/sequence-translator 1.0.16 → 1.1.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/.eslintrc.json +4 -3
- package/CHANGELOG.md +3 -0
- package/detectors.js +8 -28
- package/dist/package-test.js +2 -72987
- package/dist/package-test.js.map +1 -0
- package/dist/package.js +2 -72192
- package/dist/package.js.map +1 -0
- package/files/axolabs-style.json +97 -0
- package/files/codes-to-symbols.json +66 -0
- package/files/formats-to-helm.json +59 -0
- package/files/linkers.json +22 -0
- package/files/monomer-lib.json +1094 -0
- package/link-bio +7 -0
- package/package.json +30 -26
- package/scripts/build-monomer-lib.py +391 -122
- package/src/demo/demo-st-ui.ts +71 -0
- package/src/demo/handle-error.ts +12 -0
- package/src/model/axolabs/axolabs-tab.ts +111 -0
- package/src/model/axolabs/const.ts +33 -0
- package/src/{axolabs → model/axolabs}/draw-svg.ts +1 -1
- package/src/{axolabs → model/axolabs}/helpers.ts +7 -5
- package/src/model/const.ts +19 -0
- package/src/model/data-loading-utils/const.ts +8 -0
- package/src/model/data-loading-utils/json-loader.ts +38 -0
- package/src/model/data-loading-utils/types.ts +30 -0
- package/src/model/format-translation/const.ts +8 -0
- package/src/model/format-translation/conversion-utils.ts +48 -0
- package/src/model/format-translation/format-converter.ts +107 -0
- package/src/model/helpers.ts +12 -0
- package/src/model/monomer-lib/const.ts +3 -0
- package/src/model/monomer-lib/lib-wrapper.ts +106 -0
- package/src/model/parsing-validation/format-detector.ts +57 -0
- package/src/model/parsing-validation/sequence-validator.ts +52 -0
- package/src/model/sequence-to-structure-utils/const.ts +1 -0
- package/src/{structures-works → model/sequence-to-structure-utils}/mol-transformations.ts +61 -87
- package/src/model/sequence-to-structure-utils/monomer-code-parser.ts +92 -0
- package/src/model/sequence-to-structure-utils/sdf-tab.ts +94 -0
- package/src/model/sequence-to-structure-utils/sequence-to-molfile.ts +409 -0
- package/src/package.ts +106 -77
- package/src/tests/const.ts +17 -0
- package/src/tests/smiles-tests.ts +32 -457
- package/src/view/const/main-tab.ts +3 -0
- package/src/view/const/view.ts +10 -0
- package/src/view/css/axolabs-tab.css +1 -0
- package/src/view/css/colored-text-input.css +27 -0
- package/src/view/css/main-tab.css +46 -0
- package/src/view/css/sdf-tab.css +39 -0
- package/src/view/monomer-lib-viewer/viewer.ts +22 -0
- package/src/view/tabs/axolabs.ts +720 -0
- package/src/view/tabs/main.ts +174 -0
- package/src/view/tabs/sdf.ts +173 -0
- package/src/view/utils/app-info-dialog.ts +18 -0
- package/src/view/utils/colored-input/colored-text-input.ts +56 -0
- package/src/view/utils/colored-input/input-painters.ts +44 -0
- package/src/view/utils/draw-molecule.ts +86 -0
- package/src/view/utils/molecule-img.ts +106 -0
- package/src/view/view.ts +129 -0
- package/tsconfig.json +12 -18
- package/webpack.config.js +17 -4
- package/README.md +0 -84
- package/css/style.css +0 -18
- package/img/Sequence Translator Axolabs.png +0 -0
- package/jest.config.js +0 -33
- package/setup-unlink-clean.cmd +0 -14
- package/setup.cmd +0 -14
- package/setup.sh +0 -37
- package/src/__jest__/remote.test.ts +0 -77
- package/src/__jest__/test-node.ts +0 -97
- package/src/apps/oligo-sd-file-app.ts +0 -58
- package/src/autostart/ICDs.ts +0 -3
- package/src/autostart/IDPs.ts +0 -3
- package/src/autostart/calculations.ts +0 -40
- package/src/autostart/constants.ts +0 -37
- package/src/autostart/registration.ts +0 -241
- package/src/autostart/salts.ts +0 -2
- package/src/autostart/sources.ts +0 -3
- package/src/autostart/users.ts +0 -3
- package/src/axolabs/constants.ts +0 -101
- package/src/axolabs/define-pattern.ts +0 -873
- package/src/helpers.ts +0 -28
- package/src/main/main-view.ts +0 -262
- package/src/structures-works/const.ts +0 -5
- package/src/structures-works/converters.ts +0 -323
- package/src/structures-works/from-monomers.ts +0 -267
- package/src/structures-works/map.ts +0 -720
- package/src/structures-works/save-sense-antisense.ts +0 -91
- package/src/structures-works/sequence-codes-tools.ts +0 -344
- package/src/utils/parse.ts +0 -27
- package/src/utils/sdf-add-columns.ts +0 -118
- package/src/utils/sdf-save-table.ts +0 -56
- package/test-SequenceTranslator-6288c2fbe346-cce4ac1d.html +0 -259
- package/vendors/openchemlib-full.js +0 -293
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
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// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
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// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
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// expect(sequenceToSmiles('(invabasic)sgg(invabasic)(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
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// });
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// test('invabasic/galnac2', async () => {
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// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
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// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
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// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
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// expect(sequenceToSmiles('(invabasic)sgsg(invabasic)(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
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// });
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// test('invabasic/galnac3', async () => {
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// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
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// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
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// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
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// expect(sequenceToSmiles('(invabasic)sggs(invabasic)(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
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// });
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// test('invabasic/galnac4', async () => {
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
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// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
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// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
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// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
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// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
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// expect(sequenceToSmiles('(invabasic)sgg(invabasic)s(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
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// });
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test('usCfCfUfGfAf', async () => {
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const expected = 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
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'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
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'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
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'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1O';
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expect(sequenceToSmiles('usCfCfUfGfAf', false, SYNTHESIZERS.AXOLABS), expected);
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test('usAfsusgsgsg', async () => {
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const expected = 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
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expect(sequenceToSmiles('usAfsusgsgsg', false, SYNTHESIZERS.AXOLABS), expected);
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});
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test('UfUfUfsCfsuacg', async () => {
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const expected = 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
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test('susususauasu', async () => {
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const expected = 'OP(=O)(S)OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
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});
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test('CfGfCfsGfsCf', async () => {
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test('acacacsacsac', async () => {
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test('cccgggusug', async () => {
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'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
144
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
145
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
146
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
147
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
148
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
149
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
150
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1O';
|
|
151
|
-
expect(sequenceToSmiles('cccgggusug', false, SYNTHESIZERS.AXOLABS), expected);
|
|
152
|
-
});
|
|
153
|
-
|
|
154
|
-
test('UfAfCfGfGfCfAfUf', async () => {
|
|
155
|
-
const expected =
|
|
156
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
157
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
158
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
159
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
160
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
161
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
162
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
163
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O';
|
|
164
|
-
expect(sequenceToSmiles('UfAfCfGfGfCfAfUf', false, SYNTHESIZERS.AXOLABS), expected);
|
|
165
|
-
});
|
|
166
|
-
|
|
167
|
-
// test('(invabasic)sucuCfuUf', async () => {
|
|
168
|
-
// const expected =
|
|
169
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
170
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
171
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
172
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
173
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
174
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
175
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O';
|
|
176
|
-
// expect(sequenceToSmiles('(invabasic)sucuCfuUf', false, SYNTHESIZERS.AXOLABS), expected);
|
|
177
|
-
// });
|
|
178
|
-
|
|
179
|
-
// test('(invabasic)sAfgcugUf', async () => {
|
|
180
|
-
// const expected =
|
|
181
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
182
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
183
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
184
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
185
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
186
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
187
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1O';
|
|
188
|
-
// expect(sequenceToSmiles('(invabasic)sAfgcugUf', false, SYNTHESIZERS.AXOLABS), expected);
|
|
189
|
-
// });
|
|
190
|
-
|
|
191
|
-
test('(invabasic)cuCfuUfsc', async () => {
|
|
192
|
-
const expected =
|
|
193
|
-
'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
194
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
195
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
196
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
197
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
198
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(S)' +
|
|
199
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1O';
|
|
200
|
-
expect(sequenceToSmiles('(invabasic)cuCfuUfsc', false, SYNTHESIZERS.AXOLABS), expected);
|
|
201
|
-
});
|
|
202
|
-
|
|
203
|
-
// test('(invabasic)scususu(GalNAc-2-JNJ)', async () => {
|
|
204
|
-
// const expected =
|
|
205
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
206
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
207
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
208
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
209
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
210
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
211
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
212
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
213
|
-
// expect(sequenceToSmiles('(invabasic)scususu(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
|
|
214
|
-
// });
|
|
215
|
-
|
|
216
|
-
test('(invabasic)usAfsucuCfuUfAfgcugUfgCfacususu', async () => {
|
|
217
|
-
const expected =
|
|
218
|
-
'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
219
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
220
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)' +
|
|
221
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
222
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
223
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
224
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
225
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
226
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
227
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
228
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
229
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
230
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
231
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
232
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
233
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
234
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
235
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
236
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
237
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
238
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
239
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1O';
|
|
240
|
-
expect(sequenceToSmiles('(invabasic)usAfsucuCfuUfAfgcugUfgCfacususu', false, SYNTHESIZERS.AXOLABS), expected);
|
|
241
|
-
});
|
|
242
|
-
|
|
243
|
-
test('(invabasic)asacgGfuGfCfAfacucuauuca', async () => {
|
|
244
|
-
const expected =
|
|
245
|
-
'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
246
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
247
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
248
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
249
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
250
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
251
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
252
|
-
'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
253
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
254
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
255
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
256
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
257
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
258
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
259
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
260
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
261
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
262
|
-
'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
263
|
-
'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
264
|
-
'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O';
|
|
265
|
-
expect(sequenceToSmiles('(invabasic)asacgGfuGfCfAfacucuauuca', false, SYNTHESIZERS.AXOLABS), expected);
|
|
266
|
-
});
|
|
267
|
-
|
|
268
|
-
// test('(invabasic)scsgguGfcAfAfCfucuauucuga', async () => {
|
|
269
|
-
// const expected =
|
|
270
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
271
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
272
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
273
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
274
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
275
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
276
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
277
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
278
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
279
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
280
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
281
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
282
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
283
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
284
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
285
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
286
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
287
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
288
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
289
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O';
|
|
290
|
-
// expect(sequenceToSmiles('(invabasic)scsgguGfcAfAfCfucuauucuga', false, SYNTHESIZERS.AXOLABS), expected);
|
|
291
|
-
// });
|
|
292
|
-
|
|
293
|
-
// test('(invabasic)scsaacUfcUfAfUfucuggacuua', async () => {
|
|
294
|
-
// const expected =
|
|
295
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
296
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
297
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
298
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
299
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
300
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
301
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
302
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
303
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
304
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
305
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
306
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
307
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
308
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
309
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
310
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
311
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
312
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
313
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
314
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O';
|
|
315
|
-
// expect(sequenceToSmiles('(invabasic)scsaacUfcUfAfUfucuggacuua', false, SYNTHESIZERS.AXOLABS), expected);
|
|
316
|
-
// });
|
|
317
|
-
|
|
318
|
-
// test('(invabasic)sasacuCfuAfUfUfcuggacuuua', async () => {
|
|
319
|
-
// const expected =
|
|
320
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
321
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
322
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
323
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
324
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
325
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
326
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
327
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
328
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
329
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
330
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
331
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
332
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
333
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
334
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
335
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
336
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
337
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
338
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
339
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1O';
|
|
340
|
-
// expect(sequenceToSmiles('(invabasic)sasacuCfuAfUfUfcuggacuuua', false, SYNTHESIZERS.AXOLABS), expected);
|
|
341
|
-
// });
|
|
342
|
-
|
|
343
|
-
// test('(invabasic)usAfscug(invabasic)(GalNAc-2-JNJ)', async () => {
|
|
344
|
-
// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
345
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
346
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(S)' +
|
|
347
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
348
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
349
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
350
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
351
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
352
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
353
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
354
|
-
// expect(sequenceToSmiles('(invabasic)usAfscug(invabasic)(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
|
|
355
|
-
// });
|
|
356
|
-
|
|
357
|
-
// test('(invabasic)sasuaaCfcUf(GalNAc-2-JNJ)', async () => {
|
|
358
|
-
// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
359
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
360
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
361
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
362
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
363
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
364
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
365
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
366
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
367
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
368
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
369
|
-
// expect(sequenceToSmiles('(invabasic)sasuaaCfcUf(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS), expected);
|
|
370
|
-
// });
|
|
371
|
-
|
|
372
|
-
// test('(invabasic)sasuaaCfcUfCfUfuguaguuaua(GalNAc-2-JNJ)', async () => {
|
|
373
|
-
// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
374
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
375
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
376
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
377
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
378
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
379
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
380
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
381
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
382
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
383
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
384
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
385
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
386
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
387
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
388
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
389
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
390
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
391
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
392
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
393
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
394
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
395
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
396
|
-
// expect(sequenceToSmiles('(invabasic)sasuaaCfcUfCfUfuguaguuaua(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS),
|
|
397
|
-
// expected);
|
|
398
|
-
// });
|
|
399
|
-
|
|
400
|
-
// test('(invabasic)scsaucacguUfGfCfagccgucuua(invabasic)(GalNAc-2-JNJ)', async () => {
|
|
401
|
-
// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
402
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
403
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
404
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
405
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
406
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
407
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
408
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
409
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
410
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
411
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
412
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
413
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
414
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
415
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
416
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
417
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
418
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
419
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
420
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
421
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
422
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
423
|
-
// 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(O)' +
|
|
424
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
425
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
426
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
427
|
-
// expect(sequenceToSmiles('(invabasic)scsaucacguUfGfCfagccgucuua(invabasic)(GalNAc-2-JNJ)',
|
|
428
|
-
// false, SYNTHESIZERS.AXOLABS), expected);
|
|
429
|
-
// });
|
|
430
|
-
|
|
431
|
-
// test('(invabasic)susguuUfgCfCfUfacaucuacua(GalNAc-2-JNJ)', async () => {
|
|
432
|
-
// const expected = 'O[C@@H]1C[C@@H]O[C@H]1COP(=O)(S)' +
|
|
433
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(S)' +
|
|
434
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
435
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
436
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
437
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
438
|
-
// 'OC[C@H]1O[C@@H](N2C3N=C(N)NC(=O)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
439
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
440
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
441
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](F)[C@@H]1OP(=O)(O)' +
|
|
442
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
443
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
444
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
445
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
446
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
447
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
448
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
449
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(N)=NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
450
|
-
// 'OC[C@H]1O[C@@H](N2C=CC(=O)NC2(=O))[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
451
|
-
// 'OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](OC)[C@@H]1OP(=O)(O)' +
|
|
452
|
-
// 'OCC(O)CNC(=O)CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
453
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)' +
|
|
454
|
-
// '(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2NC(=O)C)';
|
|
455
|
-
// expect(sequenceToSmiles('(invabasic)susguuUfgCfCfUfacaucuacua(GalNAc-2-JNJ)', false, SYNTHESIZERS.AXOLABS),
|
|
456
|
-
// expected);
|
|
457
|
-
// });
|
|
1
|
+
/* Do not change these import lines to match external modules in webpack configuration */
|
|
2
|
+
import * as grok from 'datagrok-api/grok';
|
|
3
|
+
import * as ui from 'datagrok-api/ui';
|
|
4
|
+
import * as DG from 'datagrok-api/dg';
|
|
5
|
+
|
|
6
|
+
import {before, category, expect, test} from '@datagrok-libraries/utils/src/test';
|
|
7
|
+
import {DEFAULT_FORMATS} from '../model/const';
|
|
8
|
+
import {getJsonData} from '../model/data-loading-utils/json-loader';
|
|
9
|
+
import {axolabsToSmiles} from './const';
|
|
10
|
+
import {_package} from '../package';
|
|
11
|
+
import {SequenceToMolfileConverter} from '../model/sequence-to-structure-utils/sequence-to-molfile';
|
|
12
|
+
|
|
13
|
+
function getSmiles(strand: string, format: string): string {
|
|
14
|
+
const molfile = (new SequenceToMolfileConverter(strand, false, format)).convert();
|
|
15
|
+
return DG.chem.convert(molfile, DG.chem.Notation.MolBlock, DG.chem.Notation.Smiles);
|
|
16
|
+
}
|
|
17
|
+
|
|
18
|
+
const AXOLABS = DEFAULT_FORMATS.AXOLABS;
|
|
19
|
+
|
|
20
|
+
category('Axolabs to smiles', () => {
|
|
21
|
+
before(async () => {
|
|
22
|
+
await getJsonData();
|
|
23
|
+
await _package.initMonomerLib();
|
|
24
|
+
});
|
|
25
|
+
|
|
26
|
+
for (const strand of Object.keys(axolabsToSmiles)) {
|
|
27
|
+
test(`${strand} to SMILES`, async () => {
|
|
28
|
+
const expected = axolabsToSmiles[strand];
|
|
29
|
+
const result = getSmiles(strand, AXOLABS);
|
|
30
|
+
expect(result, expected);
|
|
31
|
+
});
|
|
32
|
+
}
|
|
458
33
|
});
|
|
@@ -0,0 +1,10 @@
|
|
|
1
|
+
/* Do not change these import lines to match external modules in webpack configuration */
|
|
2
|
+
import * as grok from 'datagrok-api/grok';
|
|
3
|
+
import * as ui from 'datagrok-api/ui';
|
|
4
|
+
import * as DG from 'datagrok-api/dg';
|
|
5
|
+
|
|
6
|
+
export const MAIN_TAB = 'SEQUENCE';
|
|
7
|
+
export const AXOLABS_TAB = 'PATTERN';
|
|
8
|
+
export const SDF_TAB = 'DUPLEX';
|
|
9
|
+
|
|
10
|
+
export const DEFAULT_AXOLABS_INPUT = 'Afcgacsu';
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
/* Naming convention: class names should begin with st and tab name (main, axo, sdf) to avoid naming collitions */
|
|
@@ -0,0 +1,27 @@
|
|
|
1
|
+
.colored-text-input > textarea {
|
|
2
|
+
width: 100%;
|
|
3
|
+
-webkit-text-fill-color: transparent;
|
|
4
|
+
background-color: transparent;
|
|
5
|
+
position: relative;
|
|
6
|
+
z-index: 1;
|
|
7
|
+
resize: none;
|
|
8
|
+
height: 22px; /* Fine tuned value to avoid "jumping" of the textarea upon autoresize */
|
|
9
|
+
}
|
|
10
|
+
|
|
11
|
+
.colored-text-input > div {
|
|
12
|
+
/* The values here are fine tuned to those of the ui.input textarea in order
|
|
13
|
+
* to achieve precise overlap */
|
|
14
|
+
overflow: auto;
|
|
15
|
+
position: absolute;
|
|
16
|
+
pointer-events: none;
|
|
17
|
+
cursor: text;
|
|
18
|
+
z-index: 0;
|
|
19
|
+
max-width: 100%;
|
|
20
|
+
padding: 2px;
|
|
21
|
+
line-height: normal;
|
|
22
|
+
font-family: 'Roboto Mono', 'Roboto Mono Local', monospace;
|
|
23
|
+
font-size: 12px;
|
|
24
|
+
color: transparent;
|
|
25
|
+
white-space: pre-wrap;
|
|
26
|
+
word-wrap: break-word;
|
|
27
|
+
}
|
|
@@ -0,0 +1,46 @@
|
|
|
1
|
+
/* Naming convention: class names should begin with st and tab name (main, axo, sdf) to avoid naming collitions */
|
|
2
|
+
.st-main-input-table {
|
|
3
|
+
width: 100%;
|
|
4
|
+
}
|
|
5
|
+
|
|
6
|
+
.st-main-input-table td:has(textarea) {
|
|
7
|
+
width: 100%;
|
|
8
|
+
padding-right: 20px;
|
|
9
|
+
}
|
|
10
|
+
|
|
11
|
+
.st-main-input-table td:has(select) {
|
|
12
|
+
min-width: 120px;
|
|
13
|
+
vertical-align: top;
|
|
14
|
+
}
|
|
15
|
+
|
|
16
|
+
.st-main-output-table {
|
|
17
|
+
margin-top: 20px;
|
|
18
|
+
margin-right: 20px;
|
|
19
|
+
margin-bottom: 10px;
|
|
20
|
+
}
|
|
21
|
+
|
|
22
|
+
.st-main-output-table table {
|
|
23
|
+
width: 100%;
|
|
24
|
+
table-layout: fixed;
|
|
25
|
+
}
|
|
26
|
+
|
|
27
|
+
/* .st-main-output-table table tbody tr td { */
|
|
28
|
+
/* max-width: 20%; */
|
|
29
|
+
/* } */
|
|
30
|
+
|
|
31
|
+
.st-main-output-table td {
|
|
32
|
+
padding-top: 6px;
|
|
33
|
+
padding-bottom: 6px;
|
|
34
|
+
}
|
|
35
|
+
.st-main-output-table tr:nth-child(even) {
|
|
36
|
+
background-color: var(--grey-1);
|
|
37
|
+
}
|
|
38
|
+
|
|
39
|
+
.st-main-output-table td:nth-child(odd) {
|
|
40
|
+
width: 120px;
|
|
41
|
+
vertical-align: top;
|
|
42
|
+
}
|
|
43
|
+
|
|
44
|
+
.st-main-output-table td a {
|
|
45
|
+
overflow-wrap: break-word;
|
|
46
|
+
}
|
|
@@ -0,0 +1,39 @@
|
|
|
1
|
+
/* Naming convention: class names should begin with st and tab name (main, axo, sdf) to avoid naming collitions */
|
|
2
|
+
|
|
3
|
+
.st-sdf-body {
|
|
4
|
+
padding-right: 20px;
|
|
5
|
+
}
|
|
6
|
+
|
|
7
|
+
.st-sdf-input-form {
|
|
8
|
+
text-align: right;
|
|
9
|
+
vertical-align: top;
|
|
10
|
+
min-width: 95px;
|
|
11
|
+
}
|
|
12
|
+
|
|
13
|
+
.st-sdf-direction-choice label {
|
|
14
|
+
min-width: 100px;
|
|
15
|
+
float: right;
|
|
16
|
+
}
|
|
17
|
+
|
|
18
|
+
.st-sdf-direction-choice div {
|
|
19
|
+
justify-content: right;
|
|
20
|
+
}
|
|
21
|
+
|
|
22
|
+
.st-sdf-text-input-td { /* Style for td containing textarea */
|
|
23
|
+
width: 100%;
|
|
24
|
+
}
|
|
25
|
+
|
|
26
|
+
.st-sdf-mol-img {
|
|
27
|
+
margin-right: 30px;
|
|
28
|
+
float: right;
|
|
29
|
+
}
|
|
30
|
+
|
|
31
|
+
.st-sdf-bool-button-block {
|
|
32
|
+
justify-content: right;
|
|
33
|
+
margin-bottom: 10px;
|
|
34
|
+
}
|
|
35
|
+
|
|
36
|
+
.st-sdf-bottom {
|
|
37
|
+
flex-direction: row-reverse;
|
|
38
|
+
padding-top: 20px;
|
|
39
|
+
}
|
|
@@ -0,0 +1,22 @@
|
|
|
1
|
+
/* Do not change these import lines to match external modules in webpack configuration */
|
|
2
|
+
import * as grok from 'datagrok-api/grok';
|
|
3
|
+
import * as ui from 'datagrok-api/ui';
|
|
4
|
+
import * as DG from 'datagrok-api/dg';
|
|
5
|
+
|
|
6
|
+
import {drawZoomedInMolecule} from '../utils/draw-molecule';
|
|
7
|
+
import {MonomerLibWrapper} from '../../model/monomer-lib/lib-wrapper';
|
|
8
|
+
|
|
9
|
+
export class MonomerLibViewer {
|
|
10
|
+
static async view(): Promise<void> {
|
|
11
|
+
const table = MonomerLibWrapper.getInstance().getTableForViewer();
|
|
12
|
+
table.name = 'Monomer Library';
|
|
13
|
+
const view = grok.shell.addTableView(table);
|
|
14
|
+
view.grid.props.allowEdit = false;
|
|
15
|
+
const onDoubleClick = view.grid.onCellDoubleClick;
|
|
16
|
+
onDoubleClick.subscribe(async (gridCell: DG.GridCell) => {
|
|
17
|
+
const molfile = gridCell.cell.value;
|
|
18
|
+
if (gridCell.tableColumn?.semType === 'Molecule')
|
|
19
|
+
await drawZoomedInMolecule(molfile);
|
|
20
|
+
});
|
|
21
|
+
}
|
|
22
|
+
}
|