@datagrok-libraries/bio 5.39.29 → 5.40.0
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/CHANGELOG.md +15 -0
- package/package.json +2 -2
- package/src/monomer-works/monomer-utils.d.ts.map +1 -1
- package/src/monomer-works/monomer-utils.js +34 -31
- package/src/monomer-works/monomer-utils.js.map +1 -1
- package/src/monomer-works/to-atomic-level.d.ts +4 -4
- package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
- package/src/monomer-works/to-atomic-level.js +37 -38
- package/src/monomer-works/to-atomic-level.js.map +1 -1
- package/src/utils/cell-renderer-monomer-placer.d.ts +2 -3
- package/src/utils/cell-renderer-monomer-placer.d.ts.map +1 -1
- package/src/utils/cell-renderer-monomer-placer.js +13 -11
- package/src/utils/cell-renderer-monomer-placer.js.map +1 -1
- package/src/utils/cell-renderer.d.ts +2 -3
- package/src/utils/cell-renderer.d.ts.map +1 -1
- package/src/utils/cell-renderer.js +9 -8
- package/src/utils/cell-renderer.js.map +1 -1
- package/src/utils/fasta-handler.js +2 -2
- package/src/utils/fasta-handler.js.map +1 -1
- package/src/utils/macromolecule/alignment.d.ts +4 -3
- package/src/utils/macromolecule/alignment.d.ts.map +1 -1
- package/src/utils/macromolecule/alignment.js +25 -18
- package/src/utils/macromolecule/alignment.js.map +1 -1
- package/src/utils/macromolecule/consts.d.ts +2 -0
- package/src/utils/macromolecule/consts.d.ts.map +1 -1
- package/src/utils/macromolecule/consts.js +2 -0
- package/src/utils/macromolecule/consts.js.map +1 -1
- package/src/utils/macromolecule/index.d.ts +1 -1
- package/src/utils/macromolecule/index.d.ts.map +1 -1
- package/src/utils/macromolecule/index.js +1 -1
- package/src/utils/macromolecule/index.js.map +1 -1
- package/src/utils/macromolecule/scoring.d.ts +1 -1
- package/src/utils/macromolecule/scoring.d.ts.map +1 -1
- package/src/utils/macromolecule/scoring.js +7 -5
- package/src/utils/macromolecule/scoring.js.map +1 -1
- package/src/utils/macromolecule/types.d.ts +10 -2
- package/src/utils/macromolecule/types.d.ts.map +1 -1
- package/src/utils/macromolecule/types.js +2 -0
- package/src/utils/macromolecule/types.js.map +1 -1
- package/src/utils/macromolecule/utils.d.ts +30 -12
- package/src/utils/macromolecule/utils.d.ts.map +1 -1
- package/src/utils/macromolecule/utils.js +67 -40
- package/src/utils/macromolecule/utils.js.map +1 -1
- package/src/utils/{units-handler.d.ts → seq-handler.d.ts} +39 -20
- package/src/utils/seq-handler.d.ts.map +1 -0
- package/src/utils/{units-handler.js → seq-handler.js} +283 -207
- package/src/utils/seq-handler.js.map +1 -0
- package/src/utils/splitter.d.ts.map +1 -1
- package/src/utils/splitter.js +8 -11
- package/src/utils/splitter.js.map +1 -1
- package/src/utils/units-handler.d.ts.map +0 -1
- package/src/utils/units-handler.js.map +0 -1
package/CHANGELOG.md
CHANGED
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@@ -1,5 +1,20 @@
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# bio changelog
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## 5.40.0 (2024-03-30)
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### Features
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* #2707: Add original and canonical to ISeqSplitted
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### Bug fixes
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* Bio: Fix SeqHandler.splitted cache for changing data
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* Bio: Fix SeqHandler.forColumn temp cache for changing column
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### Breaking changes
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* Rename UnitsHandler to SeqHandler, .getOrCreate() to forColumn()
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## 5.39.29 (2024-03-07)
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### Features
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package/package.json
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"access": "public"
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},
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"friendlyName": "Datagrok bio library",
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"version": "5.
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"version": "5.40.0",
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"description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
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"dependencies": {
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"@datagrok-libraries/gridext": "^1.3.68",
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"lint": "eslint \"./src/**/*.ts\"",
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"lint-fix": "eslint \"./src/**/*.ts\" --fix"
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}
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}
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}
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{"version":3,"file":"monomer-utils.d.ts","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAAC,WAAW,EAAC,MAAM,gBAAgB,CAAC;AAC3C,OAAO,
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{"version":3,"file":"monomer-utils.d.ts","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAAC,WAAW,EAAC,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EAAa,YAAY,EAAC,MAAM,8BAA8B,CAAC;AAMtE,wBAAgB,cAAc,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM,GAAG,IAAI,CAuB/D;AAED,wBAAgB,kBAAkB,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAsB3F;AAED,wBAAgB,wBAAwB,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAkBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAGD,wBAAgB,2BAA2B,CAAC,KAAK,EAAE,EAAE,CAAC,SAAS,GAAG,GAAG,CA8BpE;AAED,MAAM,WAAW,iBAAiB;IAChC,gCAAgC;IAChC,SAAS,IAAI,WAAW,CAAC;IAEzB;;OAEG;IACH,aAAa,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE/C,6DAA6D;IAC7D,WAAW,CAAC,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,WAAW,CAAC,CAAC;CACnE;AAED,wBAAsB,mBAAmB,IAAI,OAAO,CAAC,iBAAiB,CAAC,CAOtE;AAED;;;;;0EAK0E;AAG1E,wBAAsB,sBAAsB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AAC1I,wBAAsB,sBAAsB,CAAC,eAAe,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AA6DhJ;;+KAE+K;AAC/K,wBAAsB,0BAA0B,CAAC,UAAU,EAAE,MAAM,EAAE,GAClE,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,CAqB1F;AAED,wBAAsB,4BAA4B,CAAC,UAAU,EAAE,MAAM,EAAE,EAAE,eAAe,GAAE,MAAiB,GACxG,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,CAmC1F"}
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import * as DG from 'datagrok-api/dg';
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import * as grok from 'datagrok-api/grok';
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import { HELM_CORE_FIELDS, jsonSdfMonomerLibDict, MONOMER_ENCODE_MAX, MONOMER_ENCODE_MIN, SDF_MONOMER_NAME, } from '../utils/const';
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import {
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import { GAP_SYMBOL } from '../utils/macromolecule/types';
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import { SeqHandler } from '../utils/seq-handler';
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import { splitAlignedSequences } from '../utils/splitter';
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import { tanimotoSimilarity } from '@datagrok-libraries/ml/src/distance-metrics-methods';
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export function encodeMonomers(col) {
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let encodeSymbol = MONOMER_ENCODE_MIN;
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const monomerSymbolDict = {};
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const
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const splitterFunc = uh.getSplitter();
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const sh = SeqHandler.forColumn(col);
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const encodedStringArray = [];
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const rowCount = col.length;
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for (let rowIdx = 0; rowIdx < rowCount; ++rowIdx) {
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let encodedMonomerStr = '';
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const monomers =
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for (const
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if (!monomerSymbolDict[
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const monomers = sh.getSplitted(rowIdx);
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for (const cm of monomers.canonicals) {
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if (!monomerSymbolDict[cm]) {
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if (encodeSymbol > MONOMER_ENCODE_MAX) {
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grok.shell.error(`Not enough symbols to encode monomers`);
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return null;
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}
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monomerSymbolDict[
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monomerSymbolDict[cm] = encodeSymbol;
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encodeSymbol++;
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}
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encodedMonomerStr += String.fromCodePoint(monomerSymbolDict[
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encodedMonomerStr += String.fromCodePoint(monomerSymbolDict[cm]);
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}
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encodedStringArray.push(encodedMonomerStr);
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}
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return DG.Column.fromStrings('encodedMolecules', encodedStringArray);
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}
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export function getMolfilesFromSeq(col, monomersLibObject) {
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const
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const splitter = uh.getSplitter();
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const sh = SeqHandler.forColumn(col);
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const monomersDict = createMomomersMolDict(monomersLibObject);
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const molFiles = [];
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const monomers =
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const rowCount = col.length;
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for (let rowIdx = 0; rowIdx < rowCount; ++rowIdx) {
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const monomers = sh.getSplitted(rowIdx);
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const molFilesForSeq = [];
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for (let j = 0; j < monomers.length; ++j) {
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const cm = monomers.getCanonical(j);
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if (cm) {
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if (!monomersDict[cm]) {
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grok.shell.warning(`Monomer ${cm} is missing in HELM library. Structure cannot be created`);
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return null;
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}
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// what is the reason of double conversion?
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molFilesForSeq.push(JSON.parse(JSON.stringify(monomersDict[
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molFilesForSeq.push(JSON.parse(JSON.stringify(monomersDict[cm])));
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}
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}
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molFiles.push(molFilesForSeq);
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return molFiles;
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}
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export function getMolfilesFromSingleSeq(cell, monomersLibObject) {
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const
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const sh = SeqHandler.forColumn(cell.column);
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const monomersDict = createMomomersMolDict(monomersLibObject);
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const molFiles = [];
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const
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const monomers = splitterFunc(macroMolecule);
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const monomers = sh.getSplitted(cell.rowIndex);
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const molFilesForSeq = [];
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for (let j = 0; j < monomers.length; ++j) {
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const cm = monomers.getCanonical(j);
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if (cm) {
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if (!monomersDict[cm]) {
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grok.shell.warning(`Monomer ${cm} is missing in HELM library. Structure cannot be created`);
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return null;
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}
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molFilesForSeq.push(JSON.parse(JSON.stringify(monomersDict[
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molFilesForSeq.push(JSON.parse(JSON.stringify(monomersDict[cm])));
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}
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}
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molFiles.push(molFilesForSeq);
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return res;
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}
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export async function sequenceChemSimilarity(positionColumns, referenceSequence) {
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if (positionColumns instanceof DG.Column)
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positionColumns = splitAlignedSequences(positionColumns).columns.toList();
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const libHelper = await getMonomerLibHelper();
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const totalSimilarity = new Float32Array(rowCount);
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// Calculate base similarity
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for (let position = 0; position < positionColumns.length; ++position) {
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const
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const referenceMol = monomerLib.getMonomer('PEPTIDE',
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const referenceMonomerCanonical = referenceSequence.getCanonical(position);
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const referenceMol = monomerLib.getMonomer('PEPTIDE', referenceMonomerCanonical)?.smiles ?? '';
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const monomerCol = positionColumns[position];
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const monomerColData = monomerCol.getRawData();
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const monomerColCategories = monomerCol.categories;
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const emptyCategoryIdx = monomerColCategories.indexOf('');
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rawCols[position] = { categories: monomerColCategories, data: monomerColData, emptyIndex: emptyCategoryIdx };
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if (typeof
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if (typeof referenceMonomerCanonical === 'undefined')
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continue;
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// Calculating similarity for
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const molCol = DG.Column.fromStrings('smiles', monomerColCategories.map((cat) => monomerLib.getMonomer('PEPTIDE', cat)?.smiles ?? ''));
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const similarityColData = similarityCol.getRawData();
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for (let rowIdx = 0; rowIdx < rowCount; ++rowIdx) {
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const monomerCategoryIdx = monomerColData[rowIdx];
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totalSimilarity[rowIdx] +=
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totalSimilarity[rowIdx] += referenceMonomerCanonical !== GAP_SYMBOL && monomerCategoryIdx !== emptyCategoryIdx ?
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similarityColData[monomerCategoryIdx] :
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referenceMonomerCanonical === GAP_SYMBOL && monomerCategoryIdx === emptyCategoryIdx ? 1 : 0;
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}
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}
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for (let similarityIndex = 0; similarityIndex < totalSimilarity.length; ++similarityIndex) {
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const similarityCol = DG.Column.fromFloat32Array('Similarity', totalSimilarity);
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return similarityCol;
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}
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/* eslint-disable max-len */
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/** Calculates chemical similarity between each pair of monomers.
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* @param {string[]} monomerSet Set of unique monomers.
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* @returns {Promise<{scoringMatrix: number[][], alphabetIndexes: {[monomerId: string]: number}}>} Ojbect containing similarity scoring matrix and monomer to index mapping. */
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export async function calculateMonomerSimilarity(monomerSet) {
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const libHelper = await getMonomerLibHelper();
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const monomerLib = libHelper.getBioLib();
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const scoringMatrix = [];
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+
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@@ -40,10 +40,10 @@ export declare function convertMolfileToV3K(molfileV2K: string, moduleRdkit: any
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40
40
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* @return {Bonds} - Bonds object*/
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41
41
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export declare function parseBondBlock(molfileV3K: string, bondCount: number): Bonds;
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42
42
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/** Constructs mapping of r-group nodes to default capGroups, all numeration starting from 1.
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43
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-
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44
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-
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45
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-
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46
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-
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43
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+
* According to https://pubs.acs.org/doi/10.1021/ci3001925, R1 and R2 are the chain extending attachment points,
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44
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+
* while R3 is the branching attachment point.
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45
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+
* @param {string} molfileV2K - V2000 molfile
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46
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+
* @return {Map<number, number>} - Map of r-group nodes to default capGroups*/
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47
47
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export declare function parseCapGroupIdxMap(molfileV2K: string): Map<number, number>;
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48
48
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export declare function parseAtomAndBondCounts(molfileV3K: string): {
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49
49
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atomCount: number;
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@@ -1 +1 @@
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1
|
-
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAMtC,OAAO,EAAc,iBAAiB,EAAqB,MAAM,gBAAgB,CAAC;AAClF,OAAO,EAAC,QAAQ,EAAW,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAC,WAAW,EAAE,OAAO,EAAC,MAAM,UAAU,CAAC;AAO9C,OAAO,EAAQ,KAAK,EAAe,QAAQ,EAAwC,MAAM,SAAS,CAAC;AAOnG;;;;GAIG;AACH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,WAAW,GACnE,OAAO,CAAC;IAAE,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,IAAI,CAAC;IAAC,QAAQ,EAAE,MAAM,EAAG,CAAA;CAAE,CAAC,CAsDzD;AAED;;4EAE4E;AAC5E,wBAAgB,wBAAwB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,MAAM,EAAE,EAAE,
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|
1
|
+
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAMtC,OAAO,EAAc,iBAAiB,EAAqB,MAAM,gBAAgB,CAAC;AAClF,OAAO,EAAC,QAAQ,EAAW,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAC,WAAW,EAAE,OAAO,EAAC,MAAM,UAAU,CAAC;AAO9C,OAAO,EAAQ,KAAK,EAAe,QAAQ,EAAwC,MAAM,SAAS,CAAC;AAOnG;;;;GAIG;AACH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,UAAU,EAAE,WAAW,GACnE,OAAO,CAAC;IAAE,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,IAAI,CAAC;IAAC,QAAQ,EAAE,MAAM,EAAG,CAAA;CAAE,CAAC,CAsDzD;AAED;;4EAE4E;AAC5E,wBAAgB,wBAAwB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,MAAM,EAAE,EAAE,CAoBnF;AAGD;;;;;;;qFAOqF;AACrF,wBAAsB,sBAAsB,CAC1C,qBAAqB,EAAE,MAAM,EAAE,EAAE,EAAE,UAAU,EAAE,WAAW,EAAE,WAAW,EAAE,iBAAiB,EAAE,QAAQ,EAAE,QAAQ,GAC7G,OAAO,CAAC,GAAG,CAAC,MAAM,EAAE,QAAQ,CAAC,CAAC,CAsChC;AAqID;;wDAEwD;AACxD,wBAAgB,cAAc,CAAC,aAAa,EAAE,GAAG,EAAE,GAAG,MAAM,EAAE,CAe7D;AAmGD;;;qCAGqC;AACrC,wBAAgB,mBAAmB,CAAC,UAAU,EAAE,MAAM,EAAE,WAAW,EAAE,GAAG,GAAG,MAAM,CAMhF;AAED;;;mCAGmC;AACnC,wBAAgB,cAAc,CAAC,UAAU,EAAE,MAAM,EAAE,SAAS,EAAE,MAAM,GAAG,KAAK,CA8C3E;AAED;;;;8EAI8E;AAC9E,wBAAgB,mBAAmB,CAAC,UAAU,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAyC3E;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG;IAAE,SAAS,EAAE,MAAM,CAAC;IAAC,SAAS,EAAE,MAAM,CAAA;CAAE,CAcnG;AA6cD,wBAAgB,2BAA2B,CAAC,QAAQ,EAAE,QAAQ,GAAG,MAAM,CAmEtE;AAED,wBAAsB,2BAA2B,CAAC,eAAe,EAAE,GAAG,EAAE,GAAG,OAAO,CAAC,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,GAAG,SAAS,CAAC,CA6BlH;AAED;;iCAEiC;AACjC,wBAAgB,iBAAiB,CAAC,OAAO,EAAE,OAAO,GAAG,MAAM,CAmB1D"}
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@@ -3,7 +3,7 @@ import * as grok from 'datagrok-api/grok';
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3
3
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import * as DG from 'datagrok-api/dg';
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4
4
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import wu from 'wu';
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5
5
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import { NOTATION } from '../utils/macromolecule/consts';
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import {
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6
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+
import { SeqHandler } from '../utils/seq-handler';
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7
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import { getFormattedMonomerLib, keepPrecision } from './to-atomic-level-utils';
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8
8
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import { seqToMolFileWorker } from './seq-to-molfile';
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9
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import { monomerWorksConsts as C } from './consts';
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@@ -25,14 +25,14 @@ export async function _toAtomicLevel(df, seqCol, monomerLib) {
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25
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return { col: null, warnings: [msg] };
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}
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let srcCol = seqCol;
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-
const seqUh =
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+
const seqUh = SeqHandler.forColumn(seqCol);
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// convert 'helm' to 'separator' units
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if (seqUh.isHelm()) {
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srcCol = seqUh.convert(NOTATION.SEPARATOR, '.');
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srcCol.name = seqCol.name; // Replace converted col name 'separator(<original>)' to '<original>';
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}
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const
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const alphabet =
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+
const srcSh = SeqHandler.forColumn(srcCol);
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35
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+
const alphabet = srcSh.alphabet;
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36
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|
// determine the polymer type according to HELM specifications
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let polymerType;
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38
38
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// todo: an exception from dart comes before this check if the alphabet is UN
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@@ -62,17 +62,16 @@ export async function _toAtomicLevel(df, seqCol, monomerLib) {
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62
62
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* @param {DG.Column} macroMolCol - Column with macro-molecules
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63
63
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* @return {string[]} - Jagged array of monomer symbols for the dataframe */
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64
|
export function getMonomerSequencesArray(macroMolCol) {
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65
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const
|
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66
|
-
const result = new Array(
|
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65
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+
const rowCount = macroMolCol.length;
|
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66
|
+
const result = new Array(rowCount);
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67
67
|
// split the string into monomers
|
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68
|
-
const
|
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69
|
-
const splitter = uh.getSplitter();
|
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68
|
+
const sh = SeqHandler.forColumn(macroMolCol);
|
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70
69
|
let containsEmptyValues = false;
|
|
71
|
-
for (let
|
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72
|
-
const
|
|
73
|
-
containsEmptyValues || (containsEmptyValues =
|
|
74
|
-
result[
|
|
75
|
-
.filter((
|
|
70
|
+
for (let rowIdx = 0; rowIdx < rowCount; ++rowIdx) {
|
|
71
|
+
const seqSS = sh.getSplitted(rowIdx);
|
|
72
|
+
containsEmptyValues || (containsEmptyValues = seqSS.length === 0);
|
|
73
|
+
result[rowIdx] = wu(seqSS.canonicals)
|
|
74
|
+
.filter((cm) => !sh.isGap(cm)).map((cm) => cm).toArray();
|
|
76
75
|
}
|
|
77
76
|
if (containsEmptyValues)
|
|
78
77
|
grok.shell.warning(`Some values in the "${macroMolCol.name}" column are empty`);
|
|
@@ -313,9 +312,9 @@ function getShiftBetweenNodes(molGraph, rightNodeIdx, leftNodeIdx) {
|
|
|
313
312
|
];
|
|
314
313
|
}
|
|
315
314
|
/** Helper function necessary to build a correct V3000 molfile out of V2000 with
|
|
316
|
-
|
|
317
|
-
|
|
318
|
-
|
|
315
|
+
* specified r-groups
|
|
316
|
+
* @param {string} molfileV2K - V2000 molfile
|
|
317
|
+
* @return {string} - V2000 molfile without R-group lines*/
|
|
319
318
|
function removeRGroupLines(molfileV2K) {
|
|
320
319
|
let begin = molfileV2K.indexOf(C.V2K_A_LINE, 0);
|
|
321
320
|
if (begin === -1)
|
|
@@ -383,10 +382,10 @@ export function parseBondBlock(molfileV3K, bondCount) {
|
|
|
383
382
|
};
|
|
384
383
|
}
|
|
385
384
|
/** Constructs mapping of r-group nodes to default capGroups, all numeration starting from 1.
|
|
386
|
-
|
|
387
|
-
|
|
388
|
-
|
|
389
|
-
|
|
385
|
+
* According to https://pubs.acs.org/doi/10.1021/ci3001925, R1 and R2 are the chain extending attachment points,
|
|
386
|
+
* while R3 is the branching attachment point.
|
|
387
|
+
* @param {string} molfileV2K - V2000 molfile
|
|
388
|
+
* @return {Map<number, number>} - Map of r-group nodes to default capGroups*/
|
|
390
389
|
export function parseCapGroupIdxMap(molfileV2K) {
|
|
391
390
|
const capGroupIdxMap = new Map();
|
|
392
391
|
// parse A-lines (RNA)
|
|
@@ -438,10 +437,10 @@ export function parseAtomAndBondCounts(molfileV3K) {
|
|
|
438
437
|
return { atomCount: numOfAtoms, bondCount: numOfBonds };
|
|
439
438
|
}
|
|
440
439
|
/** Parse V3000 atom block and return Atoms object. NOTICE: only atomTypes, x, y
|
|
441
|
-
|
|
442
|
-
|
|
443
|
-
|
|
444
|
-
|
|
440
|
+
* and kwargs fields are set in the return value, with other fields dummy initialized.
|
|
441
|
+
* @param {string} molfileV3K - V3000 molfile
|
|
442
|
+
* @param {number} atomCount - number of atoms in the molecule
|
|
443
|
+
* @return {Atoms} - Atoms object */
|
|
445
444
|
function parseAtomBlock(molfileV3K, atomCount) {
|
|
446
445
|
const atomTypes = new Array(atomCount);
|
|
447
446
|
const x = new Float32Array(atomCount);
|
|
@@ -493,9 +492,9 @@ function removeHydrogen(monomerGraph) {
|
|
|
493
492
|
}
|
|
494
493
|
}
|
|
495
494
|
/** Remove node 'removedNode' and the associated bonds. Notice, numeration of
|
|
496
|
-
|
|
497
|
-
|
|
498
|
-
|
|
495
|
+
* nodes in molfiles starts from 1, not 0
|
|
496
|
+
* @param {MolGraph} monomerGraph - monomer graph
|
|
497
|
+
* @param {number} removedNode - node to be removed*/
|
|
499
498
|
function removeNodeAndBonds(monomerGraph, removedNode) {
|
|
500
499
|
if (typeof removedNode !== 'undefined') {
|
|
501
500
|
const removedNodeIdx = removedNode - 1;
|
|
@@ -658,9 +657,9 @@ function getEuclideanDistance(p1, p2) {
|
|
|
658
657
|
return keepPrecision(Math.sqrt((p1.x - p2.x) ** 2 + (p1.y - p2.y) ** 2));
|
|
659
658
|
}
|
|
660
659
|
/** Flip carboxyl group with the radical in a peptide monomer in case the
|
|
661
|
-
|
|
662
|
-
|
|
663
|
-
|
|
660
|
+
* carboxyl group is in the lower half-plane
|
|
661
|
+
* @param {MolGraph}monomer - peptide monomer
|
|
662
|
+
* @param {number}doubleBondedOxygen - index of the double-bonded oxygen atom*/
|
|
664
663
|
function flipCarboxylAndRadical(monomer, doubleBondedOxygen) {
|
|
665
664
|
// verify that the carboxyl group is in the lower half-plane
|
|
666
665
|
if (monomer.atoms.y[monomer.meta.rNodes[1] - 1] < 0 &&
|
|
@@ -690,7 +689,7 @@ function findAngleWithOY(x, y) {
|
|
|
690
689
|
* @param {number}x
|
|
691
690
|
* @param {number}y
|
|
692
691
|
* @return {number} angle in radians
|
|
693
|
-
*/
|
|
692
|
+
*/
|
|
694
693
|
function findAngleWithOX(x, y) {
|
|
695
694
|
return findAngleWithOY(x, y) + Math.PI / 2;
|
|
696
695
|
}
|
|
@@ -751,10 +750,10 @@ function getAngleBetweenSugarBranchAndOY(molGraph) {
|
|
|
751
750
|
return Math.atan(yShift / xShift) + Math.PI / 2;
|
|
752
751
|
}
|
|
753
752
|
/** Flips double-bonded 'O' in carbonyl group with 'OH' in order for the monomers
|
|
754
|
-
|
|
755
|
-
|
|
756
|
-
|
|
757
|
-
|
|
753
|
+
* to have standard representation simplifying their concatenation. The
|
|
754
|
+
* monomer must already be adjusted with adjustPeptideMonomerGraph in order for this function to be implemented
|
|
755
|
+
* @param {MolGraph}monomer - peptide monomer
|
|
756
|
+
* @param {number}doubleBondedOxygen - index of the double-bonded oxygen atom*/
|
|
758
757
|
function flipHydroxilGroup(monomer, doubleBondedOxygen) {
|
|
759
758
|
const x = monomer.atoms.x;
|
|
760
759
|
// -1 below because indexing of nodes in molfiles starts from 1, unlike arrays
|
|
@@ -762,9 +761,9 @@ function flipHydroxilGroup(monomer, doubleBondedOxygen) {
|
|
|
762
761
|
swapNodes(monomer, doubleBondedOxygen, monomer.meta.rNodes[1]);
|
|
763
762
|
}
|
|
764
763
|
/** Determine the number of node (starting from 1) corresponding to the
|
|
765
|
-
|
|
766
|
-
|
|
767
|
-
|
|
764
|
+
* double-bonded oxygen of the carbonyl group
|
|
765
|
+
* @param {MolGraph}monomer - peptide monomer
|
|
766
|
+
* @return {number} index of the double-bonded oxygen atom*/
|
|
768
767
|
function findDoubleBondedCarbonylOxygen(monomer) {
|
|
769
768
|
const bondsMap = constructBondsMap(monomer);
|
|
770
769
|
let doubleBondedOxygen = 0;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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