@datagrok-libraries/bio 5.63.7 → 5.64.0
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/package.json +1 -1
- package/src/monomer-works/monomer-hover.js +1 -1
- package/src/monomer-works/monomer-hover.js.map +1 -1
- package/src/monomer-works/seq-to-molfile-worker.js +3 -2
- package/src/monomer-works/seq-to-molfile-worker.js.map +1 -1
- package/src/monomer-works/seq-to-molfile.d.ts +2 -2
- package/src/monomer-works/seq-to-molfile.d.ts.map +1 -1
- package/src/monomer-works/seq-to-molfile.js +2 -2
- package/src/monomer-works/seq-to-molfile.js.map +1 -1
- package/src/monomer-works/to-atomic-level-utils.d.ts +7 -5
- package/src/monomer-works/to-atomic-level-utils.d.ts.map +1 -1
- package/src/monomer-works/to-atomic-level-utils.js +195 -46
- package/src/monomer-works/to-atomic-level-utils.js.map +1 -1
- package/src/monomer-works/to-atomic-level.d.ts +7 -5
- package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
- package/src/monomer-works/to-atomic-level.js +156 -36
- package/src/monomer-works/to-atomic-level.js.map +1 -1
- package/src/monomer-works/types.d.ts +10 -0
- package/src/monomer-works/types.d.ts.map +1 -1
- package/src/monomer-works/types.js +7 -0
- package/src/monomer-works/types.js.map +1 -1
- package/src/utils/macromolecule/utils.d.ts +2 -0
- package/src/utils/macromolecule/utils.d.ts.map +1 -1
- package/src/utils/macromolecule/utils.js +19 -3
- package/src/utils/macromolecule/utils.js.map +1 -1
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAGrE,OAAO,EAAC,QAAQ,EAAW,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAC,WAAW,EAAE,eAAe,EAAE,OAAO,EAAC,MAAM,0BAA0B,CAAC;AAG/E,OAAO,EAAQ,KAAK,EAA2C,QAAQ,EACpD,kBAAkB,EAAoC,MAAM,SAAS,CAAC;
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1
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+
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAGrE,OAAO,EAAC,QAAQ,EAAW,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAC,WAAW,EAAE,eAAe,EAAE,OAAO,EAAC,MAAM,0BAA0B,CAAC;AAG/E,OAAO,EAAQ,KAAK,EAA2C,QAAQ,EACpD,kBAAkB,EAAE,cAAc,EAAoC,MAAM,SAAS,CAAC;AACzG,OAAO,EAAC,UAAU,EAAE,gBAAgB,EAAC,MAAM,qBAAqB,CAAC;AAGjE,OAAO,EAAW,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AAMjE;;;;GAIG;AACH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAC3C,UAAU,EAAE,WAAW,EAAE,SAAS,EAAE,UAAU,EAAE,WAAW,EAAE,QAAQ,GACpE,OAAO,CAAC,gBAAgB,CAAC,CA8E3B;AA+DD;;4EAE4E;AAC5E,wBAAgB,wBAAwB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,SAAS,EAAE,UAAU,GAAG,WAAW,EAAE,EAAE,CAuB/G;AAGD;;;;;;;;;mFASmF;AACnF,wBAAgB,sBAAsB,CACpC,qBAAqB,EAAE,WAAW,EAAE,EAAE,EACtC,UAAU,EAAE,CAAC,cAAc,EAAE,GAAG,SAAS,CAAC,EAAE,EAC5C,WAAW,EAAE,WAAW,EAAE,QAAQ,EAAE,QAAQ,EAC5C,UAAU,EAAE,eAAe,EAAE,WAAW,EAAE,QAAQ,GACjD,kBAAkB,CAwDpB;AA8ND;;wDAEwD;AACxD,wBAAgB,cAAc,CAAC,aAAa,EAAE,GAAG,EAAE,GAAG,MAAM,EAAE,CAgB7D;AAmGD;;;qCAGqC;AACrC,wBAAgB,mBAAmB,CAAC,UAAU,EAAE,MAAM,EAAE,WAAW,EAAE,GAAG,GAAG,MAAM,CAMhF;AAED;;;sBAGsB;AACtB,wBAAgB,yBAAyB,CAAC,UAAU,EAAE,MAAM,GAAG,MAAM,CAkBpE;AAED;;;mCAGmC;AACnC,wBAAgB,cAAc,CAAC,UAAU,EAAE,MAAM,EAAE,SAAS,EAAE,MAAM,GAAG,KAAK,CA8C3E;AAED;;;;8EAI8E;AAC9E,wBAAgB,mBAAmB,CAAC,OAAO,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAGxE;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAyC9E;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAc9E;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG;IAAE,SAAS,EAAE,MAAM,CAAC;IAAC,SAAS,EAAE,MAAM,CAAA;CAAE,CAcnG;AAyfD,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,CA8BlH;AAED;;iCAEiC;AACjC,wBAAgB,iBAAiB,CAAC,OAAO,EAAE,OAAO,GAAG,MAAM,CAoB1D"}
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@@ -6,9 +6,10 @@ import wu from 'wu';
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import { ALPHABET, NOTATION } from '../utils/macromolecule/consts';
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import { getFormattedMonomerLib, keepPrecision } from './to-atomic-level-utils';
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import { seqToMolFileWorker } from './seq-to-molfile';
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import { hasMolGraph, setMolGraph } from './types';
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import { hasMolGraph, NucleotideRole, setMolGraph } from './types';
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import { errInfo } from '../utils/err-info';
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import { alphabetToPolymerType } from './utils';
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import { HelmTypes } from '../helm/consts';
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import { monomerWorksConsts as C } from './consts';
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// todo: verify that all functions have return types
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/** Convert Macromolecule column into Molecule column storing molfile V3000 with the help of a monomer library
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@@ -24,26 +25,53 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
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}
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let srcCol = seqCol;
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const seqUh = seqHelper.getSeqHandler(seqCol);
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//
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-
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// Decide whether we must keep HELM as-is for nucleotide assembly. The
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// alphabet is unreliable here: a HELM RNA column with non-canonical bases
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// can detect as ALPHABET.UN. Inspect the splitter's per-monomer polymer
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// types instead — every monomer in every (non-empty) row must be RNA.
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const keepHelmTriples = seqUh.notation === NOTATION.HELM &&
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isAllHelmRna(seqCol, seqHelper);
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// convert 'helm' to 'separator' units (peptide HELM, anything non-RNA/DNA)
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if (!keepHelmTriples &&
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seqUh.notation !== NOTATION.SEPARATOR && seqUh.notation !== NOTATION.BILN) {
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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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let polymerType;
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let alphabet;
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try {
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if (keepHelmTriples) {
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// We already proved the column is HELM RNA. Pin the polymer type to
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// RNA without leaning on the alphabet detector (which can yield UN
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// when only modified monomers appear).
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polymerType = "RNA" /* HELM_POLYMER_TYPE.RNA */;
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alphabet = pickRnaAlphabetFromHelm(seqCol, seqHelper);
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}
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else {
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const srcSh = seqHelper.getSeqHandler(srcCol);
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alphabet = srcSh.alphabet;
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polymerType = alphabetToPolymerType(alphabet);
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}
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}
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catch (err) {
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const [errMsg, _errStack] = errInfo(err);
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return { molCol: null, warnings: [errMsg] };
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}
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const monomerSequencesArray = getMonomerSequencesArray(srcCol, seqHelper);
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-
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// Per-row roles: only set in HELM RNA/DNA mode where the splitter emits triples.
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const rolesArray = keepHelmTriples ?
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buildRolesForHelmRna(monomerSequencesArray) :
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new Array(monomerSequencesArray.length).fill(undefined);
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// In triples mode, override the per-row biotype so it carries NUCLEOTIDE
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// (rather than whatever the seq-handler defaults to for an UN-alphabet column).
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if (keepHelmTriples) {
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for (const row of monomerSequencesArray)
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for (const m of row)
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m.biotype = HelmTypes.NUCLEOTIDE;
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}
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const monomersDict = getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule);
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const srcColLength = srcCol.length;
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const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule);
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const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray);
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if (res.warnings.length > 0.05 * srcColLength)
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grok.shell.warning(`Molfile conversion resulted in ${res.warnings.length} errors`);
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// use chirality engine to fix chirality of linear sequences, i.e. add STEABS
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}
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return res;
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}
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// True iff every row in the column is HELM with a single disjoint
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// sequence whose every monomer carries polymerType=RNA. The check goes
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// through the splitter, not the alphabet, because non-canonical HELM RNA
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// sequences can be mis-detected as ALPHABET.UN.
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function isAllHelmRna(seqCol, seqHelper) {
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const sh = seqHelper.getSeqHandler(seqCol);
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if (sh.notation !== NOTATION.HELM)
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return false;
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let sawAny = false;
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for (let rowI = 0; rowI < seqCol.length; ++rowI) {
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const seqSS = sh.getSplitted(rowI);
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if (seqSS.length === 0)
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continue;
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const gi = seqSS.graphInfo;
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// graphInfo.polymerTypes is per-monomer. If the row has any non-RNA
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// monomer (peptide chain, CHEM, BLOB, ...), bail out.
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const pts = gi?.polymerTypes;
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if (!pts || pts.length !== seqSS.length)
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return false;
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for (const pt of pts)
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if (pt !== "RNA" /* PolymerTypes.RNA */)
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return false;
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sawAny = true;
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}
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return sawAny;
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}
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// When we've already confirmed all rows are HELM RNA via `isAllHelmRna`,
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// pick a column-level alphabet for the (rare) bases-only fallback rows.
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// Heuristic: if any sugar position references the deoxyribose symbol `d`,
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// use DNA, otherwise RNA. Modified-only sequences default to RNA.
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function pickRnaAlphabetFromHelm(seqCol, seqHelper) {
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const sh = seqHelper.getSeqHandler(seqCol);
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for (let rowI = 0; rowI < seqCol.length; ++rowI) {
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const seqSS = sh.getSplitted(rowI);
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for (let i = 0; i < seqSS.length; ++i) {
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// Sugars sit at index i % 3 === 0 in the HELM RNA triples layout.
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if (i % 3 !== 0)
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continue;
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const sym = seqSS.getCanonical(i);
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if (sym === C.DEOXYRIBOSE.symbol)
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return ALPHABET.DNA;
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}
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}
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return ALPHABET.RNA;
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}
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// For HELM RNA rows, the splitter emits sugar/base/phosphate triples in
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// that fixed order (per `RNA_HELM_MONOMER_REG`). Tag each entry with its
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// role from the index modulo 3. If a row's length is not a multiple of 3,
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// the splitter left a monomer unsplit (e.g. `r(A)` with no phosphate); we
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// leave roles undefined so that row falls back to bases-only mode.
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function buildRolesForHelmRna(monomerSequencesArray) {
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const out = new Array(monomerSequencesArray.length);
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for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
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const row = monomerSequencesArray[rowI];
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// handle cases where terminal phosphate is missing
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if (row.length === 0 || !(row.length % 3 === 0 || row.length % 3 === 2)) {
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out[rowI] = undefined;
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continue;
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}
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const roles = new Array(row.length);
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for (let i = 0; i < row.length; ++i)
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roles[i] = (i % 3);
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out[rowI] = roles;
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}
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return out;
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}
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/** Get jagged array of monomer symbols for the dataframe
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* @param {DG.Column} macroMolCol - Column with macro-molecules
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* @return {string[]} - Jagged array of monomer symbols for the dataframe */
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@@ -87,42 +181,53 @@ export function getMonomerSequencesArray(macroMolCol, seqHelper) {
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/** Get a mapping of monomer symbols to MolGraph objects. Notice, the
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* transformation from molfile V2000 to V3000 takes place,
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* with the help of async function call from Chem (RdKit module)
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* @param {
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* @param {
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* @param {ISeqMonomer[][]} monomerSequencesArray - Jagged array of monomer symbols for the dataframe
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* @param {Array} rolesArray - Per-row NucleotideRole tags (undefined for legacy bases-only rows)
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* @param {PolymerType} polymerType - Polymer type
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* @param {ALPHABET} alphabet - Alphabet
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* @
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* @param {IMonomerLibBase} monomerLib - Monomer library
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* @param {RDModule} rdKitModule - RDKit module
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* @return {MonomerMolGraphMap} - Mapping of monomer symbols to MolGraph objects */
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export function getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule) {
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// todo: exception - no gaps, no empty string monomers
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const formattedMonomerLib = getFormattedMonomerLib(monomerLib, polymerType, alphabet);
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const monomersDict = {};
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const pointerToBranchAngle = {
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value: null
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};
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//
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//
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// Pre-load default sugar/phosphate when ANY row falls back to bases-only
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// mode (FASTA, separator, or HELM RNA rows the splitter could not split).
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// The default monomer adjusters depend on these being present in the dict.
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const anyBasesOnly = polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ &&
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rolesArray.some((r) => r === undefined);
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if (anyBasesOnly) {
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const symbols = (alphabet === ALPHABET.RNA) ?
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[C.RIBOSE, C.PHOSPHATE] : [C.DEOXYRIBOSE, C.PHOSPHATE];
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for (const sym of symbols)
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addMonomerToDict(monomersDict, sym.symbol, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle);
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for (const sym of symbols) {
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addMonomerToDict(monomersDict, sym.symbol, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle, undefined);
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}
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}
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for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
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const monomerSeq = monomerSequencesArray[rowI];
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const roles = rolesArray[rowI];
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for (let posI = 0; posI < monomerSeq.length; ++posI) {
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const seqMonomer = monomerSeq[posI];
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const sym = seqMonomer.symbol;
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if (sym === '')
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continue; // Skip gap/empty monomer for MSA
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const role = roles ? roles[posI] : undefined;
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try {
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if (polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ &&
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if (polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ && role === undefined &&
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+
sym.split(/\(|\)/).filter((e) => !!e).length === 3) {
|
|
222
|
+
// legacy: a single token of the form sugar(base)phosphate slipped
|
|
223
|
+
// through unsplit; index just the base.
|
|
119
224
|
const nsym = sym.split(/\(|\)/)[1];
|
|
120
|
-
addMonomerToDict(monomersDict, nsym, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle);
|
|
225
|
+
addMonomerToDict(monomersDict, nsym, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle, NucleotideRole.BASE);
|
|
121
226
|
if (monomersDict[polymerType]?.[nsym])
|
|
122
227
|
monomersDict[polymerType][sym] = monomersDict[polymerType][nsym];
|
|
123
228
|
}
|
|
124
229
|
else {
|
|
125
|
-
addMonomerToDict(monomersDict, sym, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle);
|
|
230
|
+
addMonomerToDict(monomersDict, sym, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle, role);
|
|
126
231
|
}
|
|
127
232
|
}
|
|
128
233
|
catch (err) {
|
|
@@ -137,16 +242,17 @@ export function getMonomersDictFromLib(monomerSequencesArray, polymerType, alpha
|
|
|
137
242
|
return monomersDict;
|
|
138
243
|
}
|
|
139
244
|
/** Adds MolGraph object for 'sym' to the monomers dict when necessary
|
|
140
|
-
* @param {
|
|
245
|
+
* @param {MonomerMolGraphMap} monomersDict - Monomers dictionary
|
|
141
246
|
* @param {string} sym - Monomer symbol
|
|
142
|
-
* @param {Map
|
|
247
|
+
* @param {Map} formattedMonomerLib - Formatted monomer library
|
|
143
248
|
* @param {any} moduleRdkit - RDKit module
|
|
144
249
|
* @param {PolymerType} polymerType - Polymer type
|
|
145
|
-
* @param {NumberWrapper} pointerToBranchAngle - Pointer to branch angle
|
|
146
|
-
|
|
250
|
+
* @param {NumberWrapper} pointerToBranchAngle - Pointer to branch angle
|
|
251
|
+
* @param {NucleotideRole} role - Optional role hint for RNA (sugar/base/phosphate) */
|
|
252
|
+
function addMonomerToDict(monomersDict, sym, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle, role) {
|
|
147
253
|
const symKey = { polymerType, symbol: sym };
|
|
148
254
|
if (!hasMolGraph(monomersDict, symKey)) {
|
|
149
|
-
const monomerData = getMolGraph(sym, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle);
|
|
255
|
+
const monomerData = getMolGraph(sym, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle, role);
|
|
150
256
|
if (monomerData)
|
|
151
257
|
setMolGraph(monomersDict, symKey, monomerData);
|
|
152
258
|
else {
|
|
@@ -158,12 +264,14 @@ function addMonomerToDict(monomersDict, sym, formattedMonomerLib, moduleRdkit, p
|
|
|
158
264
|
/** Construct the MolGraph object for specified monomerSymbol: the associated
|
|
159
265
|
* graph is adjusted in XY plane and filled with default R-groups
|
|
160
266
|
* @param {string} monomerSymbol - Monomer symbol
|
|
161
|
-
* @param {Map
|
|
267
|
+
* @param {Map} formattedMonomerLib - Formatted monomer library
|
|
162
268
|
* @param {any} moduleRdkit - RDKit module
|
|
163
269
|
* @param {PolymerType} polymerType - Polymer type
|
|
164
270
|
* @param {NumberWrapper} pointerToBranchAngle - Pointer to branch angle
|
|
165
|
-
* @
|
|
166
|
-
|
|
271
|
+
* @param {NucleotideRole} role - Optional explicit role (sugar/base/phosphate); when set
|
|
272
|
+
* it takes priority over the legacy symbol-based dispatch.
|
|
273
|
+
* @return {MolGraph} - MolGraph object or null if monomerSymbol is absent in the library */
|
|
274
|
+
function getMolGraph(monomerSymbol, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle, role) {
|
|
167
275
|
if (!formattedMonomerLib.has(monomerSymbol))
|
|
168
276
|
return null;
|
|
169
277
|
else {
|
|
@@ -182,14 +290,20 @@ function getMolGraph(monomerSymbol, formattedMonomerLib, moduleRdkit, polymerTyp
|
|
|
182
290
|
if (polymerType === "PEPTIDE" /* HELM_POLYMER_TYPE.PEPTIDE */)
|
|
183
291
|
adjustPeptideMonomerGraph(monomerGraph);
|
|
184
292
|
else { // nucleotides
|
|
185
|
-
|
|
293
|
+
// Prefer explicit role (HELM-RNA triples mode); fall back to symbol
|
|
294
|
+
// matching against the canonical r/d/p for the legacy bases-only path.
|
|
295
|
+
const isSugar = role === NucleotideRole.SUGAR ||
|
|
296
|
+
(role === undefined && (monomerSymbol === C.RIBOSE.symbol || monomerSymbol === C.DEOXYRIBOSE.symbol));
|
|
297
|
+
const isPhosphate = role === NucleotideRole.PHOSPHATE ||
|
|
298
|
+
(role === undefined && monomerSymbol === C.PHOSPHATE.symbol);
|
|
299
|
+
if (isSugar)
|
|
186
300
|
adjustSugarMonomerGraph(monomerGraph, pointerToBranchAngle);
|
|
187
|
-
else if (
|
|
301
|
+
else if (isPhosphate)
|
|
188
302
|
adjustPhosphateMonomerGraph(monomerGraph);
|
|
189
303
|
else
|
|
190
304
|
adjustBaseMonomerGraph(monomerGraph, pointerToBranchAngle);
|
|
191
305
|
}
|
|
192
|
-
setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol);
|
|
306
|
+
setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol, role);
|
|
193
307
|
// todo: restore after debugging
|
|
194
308
|
removeHydrogen(monomerGraph);
|
|
195
309
|
replaceWrongfulRGroups(monomerGraph);
|
|
@@ -211,7 +325,7 @@ function getAbsStereocenters(molfileV3K) {
|
|
|
211
325
|
}
|
|
212
326
|
return collection;
|
|
213
327
|
}
|
|
214
|
-
function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol) {
|
|
328
|
+
function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol, role) {
|
|
215
329
|
// remove the 'rightmost' chain-extending r-group node in the backbone
|
|
216
330
|
if (polymerType === "PEPTIDE" /* HELM_POLYMER_TYPE.PEPTIDE */) {
|
|
217
331
|
setShifts(monomerGraph, polymerType);
|
|
@@ -220,7 +334,13 @@ function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol) {
|
|
|
220
334
|
monomerGraph.terminalR2Atom = removedR2Atom.removedAtom; // store the removed R2 Atom type, if any
|
|
221
335
|
}
|
|
222
336
|
else { // nucleotides
|
|
223
|
-
|
|
337
|
+
// Prefer explicit role (HELM RNA triples mode); fall back to symbol
|
|
338
|
+
// matching against canonical r/d/p for the legacy bases-only path.
|
|
339
|
+
const isSugar = role === NucleotideRole.SUGAR ||
|
|
340
|
+
(role === undefined && (monomerSymbol === C.RIBOSE.symbol || monomerSymbol === C.DEOXYRIBOSE.symbol));
|
|
341
|
+
const isPhosphate = role === NucleotideRole.PHOSPHATE ||
|
|
342
|
+
(role === undefined && monomerSymbol === C.PHOSPHATE.symbol);
|
|
343
|
+
if (isSugar) {
|
|
224
344
|
// remove R2
|
|
225
345
|
removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[1]);
|
|
226
346
|
// set terminalNode2 (oxygen) as new R2
|
|
@@ -234,7 +354,7 @@ function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol) {
|
|
|
234
354
|
// remove the branching r-group
|
|
235
355
|
removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[2]);
|
|
236
356
|
}
|
|
237
|
-
else if (
|
|
357
|
+
else if (isPhosphate) {
|
|
238
358
|
monomerGraph.meta.terminalNodes[0] = monomerGraph.meta.rNodes[0];
|
|
239
359
|
shiftCoordinates(monomerGraph, -monomerGraph.atoms.x[monomerGraph.meta.terminalNodes[0] - 1], -monomerGraph.atoms.y[monomerGraph.meta.terminalNodes[0] - 1]);
|
|
240
360
|
setShifts(monomerGraph, polymerType);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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|
|
@@ -96,6 +96,12 @@ export type LoopConstants = {
|
|
|
96
96
|
export type NumberWrapper = {
|
|
97
97
|
value: number | null;
|
|
98
98
|
};
|
|
99
|
+
/** Role of an entry in a HELM RNA splitted sequence (sugar, base, phosphate). */
|
|
100
|
+
export declare enum NucleotideRole {
|
|
101
|
+
SUGAR = 0,
|
|
102
|
+
BASE = 1,
|
|
103
|
+
PHOSPHATE = 2
|
|
104
|
+
}
|
|
99
105
|
export type MonomerMapValue = {
|
|
100
106
|
biotype: HelmType;
|
|
101
107
|
symbol: string;
|
|
@@ -115,6 +121,10 @@ export declare class MolfileWithMap {
|
|
|
115
121
|
/** Only simple types allowed for worker data, avoid classes with methods */
|
|
116
122
|
export type SeqToMolfileWorkerData = {
|
|
117
123
|
seqList: ISeqMonomer[][];
|
|
124
|
+
/** Per-row parallel array of NucleotideRole tags (only set for rows in
|
|
125
|
+
* "HELM RNA triples" mode, where each nucleotide contributes 3 entries
|
|
126
|
+
* sugar/base/phosphate). undefined for legacy bases-only rows. */
|
|
127
|
+
rolesList?: (NucleotideRole[] | undefined)[];
|
|
118
128
|
monomersDict: MonomerMolGraphMap;
|
|
119
129
|
alphabet: ALPHABET;
|
|
120
130
|
polymerType: HELM_POLYMER_TYPE;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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+
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|
|
@@ -10,6 +10,13 @@ export function setMolGraph(dict, libKey, value) {
|
|
|
10
10
|
pt = dict[libKey.polymerType] = {};
|
|
11
11
|
pt[libKey.symbol] = value;
|
|
12
12
|
}
|
|
13
|
+
/** Role of an entry in a HELM RNA splitted sequence (sugar, base, phosphate). */
|
|
14
|
+
export var NucleotideRole;
|
|
15
|
+
(function (NucleotideRole) {
|
|
16
|
+
NucleotideRole[NucleotideRole["SUGAR"] = 0] = "SUGAR";
|
|
17
|
+
NucleotideRole[NucleotideRole["BASE"] = 1] = "BASE";
|
|
18
|
+
NucleotideRole[NucleotideRole["PHOSPHATE"] = 2] = "PHOSPHATE";
|
|
19
|
+
})(NucleotideRole || (NucleotideRole = {}));
|
|
13
20
|
export class MonomerMap extends Map {
|
|
14
21
|
constructor(entries) {
|
|
15
22
|
super(entries);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
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|