@datagrok-libraries/bio 6.0.1 → 6.0.2

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Files changed (24) hide show
  1. package/CHANGELOG.md +5 -0
  2. package/package.json +1 -1
  3. package/src/monomer-works/monomer-hover.d.ts.map +1 -1
  4. package/src/monomer-works/monomer-hover.js +38 -10
  5. package/src/monomer-works/monomer-hover.js.map +1 -1
  6. package/src/monomer-works/seq-to-molfile-worker.js +3 -2
  7. package/src/monomer-works/seq-to-molfile-worker.js.map +1 -1
  8. package/src/monomer-works/seq-to-molfile.d.ts +1 -1
  9. package/src/monomer-works/seq-to-molfile.d.ts.map +1 -1
  10. package/src/monomer-works/seq-to-molfile.js +2 -2
  11. package/src/monomer-works/seq-to-molfile.js.map +1 -1
  12. package/src/monomer-works/to-atomic-level-utils.d.ts +15 -1
  13. package/src/monomer-works/to-atomic-level-utils.d.ts.map +1 -1
  14. package/src/monomer-works/to-atomic-level-utils.js +179 -1
  15. package/src/monomer-works/to-atomic-level-utils.js.map +1 -1
  16. package/src/monomer-works/to-atomic-level.d.ts +1 -0
  17. package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
  18. package/src/monomer-works/to-atomic-level.js +70 -32
  19. package/src/monomer-works/to-atomic-level.js.map +1 -1
  20. package/src/monomer-works/types.d.ts +5 -0
  21. package/src/monomer-works/types.d.ts.map +1 -1
  22. package/src/utils/macromolecule/utils.d.ts.map +1 -1
  23. package/src/utils/macromolecule/utils.js +11 -7
  24. package/src/utils/macromolecule/utils.js.map +1 -1
package/CHANGELOG.md CHANGED
@@ -1,5 +1,10 @@
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  # bio changelog
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+ ## 6.0.2 (2026-07-06)
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+
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+ * To atomic level (linear path): support multi-chain HELM (e.g. `RNA1{...}|RNA2{...}`) — each disjoint chain is assembled independently and stacked vertically into a single molfile instead of being fused into one continuous chain.
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+ * Monomer hover (linear path): fix the HELM monomer→atom map — infer polymer type from the parsed HELM graph (not the alphabet, which mis-detects modified RNA as UN) and build the map with per-position RNA roles and multi-chain stacking so it matches the rendered molfile.
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+
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  ## 5.61.2 (2025-11-03)
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  * Split User settings for duplicate monomer preferences into separate entries to avoid length limits.
package/package.json CHANGED
@@ -8,7 +8,7 @@
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  "access": "public"
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  },
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  "friendlyName": "Datagrok bio library",
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- "version": "6.0.1",
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+ "version": "6.0.2",
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  "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
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  "dependencies": {
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  "@datagrok-libraries/chem-meta": "^1.2.7",
package/src/monomer-works/monomer-hover.d.ts.map CHANGED
@@ -1 +1 @@
1
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+ {"version":3,"file":"monomer-hover.d.ts","sourceRoot":"","sources":["monomer-hover.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAMtC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAIrE,OAAO,EAAC,eAAe,EAAC,MAAM,0BAA0B,CAAC;AACzD,OAAO,EAAW,WAAW,EAAc,MAAM,eAAe,CAAC;AAKjE,OAAO,EAAC,gBAAgB,EAAC,MAAM,SAAS,CAAC;AAGzC,OAAO,EAA0B,UAAU,EAAC,MAAM,qBAAqB,CAAC;AAExE,eAAO,MAAM,qBAAqB,sBAAsB,CAAC;AAEzD,wBAAgB,mBAAmB,CAAC,UAAU,EAAE,GAAG,EAAE,OAAO,EAAE,gBAAgB,QAM7E;AAED;;;GAGG;AACH,wBAAsB,qBAAqB,CACzC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EACpD,UAAU,EAAE,eAAe,EAAE,SAAS,EAAE,UAAU,EAAE,WAAW,EAAE,QAAQ,EAAE,UAAU,GAAE,OAAe,GACrG,OAAO,CAAC,gBAAgB,CAAC,CAyJ3B;AAED,wBAAgB,qBAAqB,CACnC,WAAW,EAAE,EAAE,CAAC,QAAQ,EAAE,UAAU,EAAE,WAAW,GAAG,IAAI,GACvD,IAAI,CAkBN;AAED,wBAAgB,oBAAoB,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,gBAAgB,EAAE,CAElF"}
package/src/monomer-works/monomer-hover.js CHANGED
@@ -1,9 +1,9 @@
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  import wu from 'wu';
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  import { LRUCache } from 'lru-cache';
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  import { addSubstructProvider, getMonomerHover, setMonomerHover } from '@datagrok-libraries/chem-meta/src/types';
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- import { PolymerTypes } from '../helm/consts';
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+ import { HelmTypes, PolymerTypes } from '../helm/consts';
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  import { ALPHABET } from '../utils/macromolecule';
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- import { getMonomersDictFromLib } from './to-atomic-level';
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+ import { buildRolesForHelmRna, getMonomersDictFromLib } from './to-atomic-level';
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  import { monomerSeqToMolfile } from './to-atomic-level-utils';
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  import { getMolHighlight } from './seq-to-molfile';
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  export const MonomerHoverLinksTemp = 'MonomerHoverLinks';
@@ -28,10 +28,15 @@ export async function buildMonomerHoverLink(seqCol, molCol, monomerLib, seqHelpe
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  const getSeqMonomerCorrectedPosition = (pos) => {
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  if (pos == undefined)
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  return null;
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- // if its dna or rna, we need to correct position as it will contain sugar and phosphate
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- // toAtomicLevel returns 15 monomers for 15 nucleotides (r(n)p is one monmer), while helm converter returns 45
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+ // HELM RNA is split into per-position sugar/base/phosphate monomers, so the
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+ // renderer reports a flat monomer index and the monomer map is keyed by that
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+ // same flat index — both for the POM converter and (since the map is now
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+ // built with roles) for the linear path. No division needed in either case.
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  if (isNucleotideHelmSequence)
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- return throughPOM ? pos : Math.floor(pos / 3);
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+ return pos;
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+ // Non-HELM DNA/RNA: the linear map keys by base position; the POM converter
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+ // expands each base into a sugar/base/phosphate triple, so map the base to
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+ // its base entry (the middle of its triple).
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  if (isNucleotideNonHelmSequence)
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  return throughPOM ? pos * 3 + 1 : pos;
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  return pos;
@@ -41,15 +46,38 @@ export async function buildMonomerHoverLink(seqCol, molCol, monomerLib, seqHelpe
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  const seqSH = seqHelper.getSeqHandler(seqCol);
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  if (!throughPOM) {
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  const seqSS = seqSH.getSplitted(tableRowIdx);
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- const biotype = seqSH.defaultBiotype;
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+ const gi = seqSS.graphInfo;
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+ // Polymer type: for HELM read it from the parsed graph rather than the
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+ // alphabet — modified RNA can mis-detect as ALPHABET.UN. The whole row is
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+ // assumed to be the first chain's type. Non-HELM falls back to the alphabet.
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+ let polymerType;
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+ if (seqSH.isHelm() && gi?.polymerTypes && gi.polymerTypes.length > 0)
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+ polymerType = gi.polymerTypes[0];
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+ else {
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+ const a = seqSH.alphabet;
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+ polymerType = (a === ALPHABET.RNA || a === ALPHABET.DNA) ? PolymerTypes.RNA : PolymerTypes.PEPTIDE;
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+ }
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+ // Coerce a UN alphabet to RNA for the RNA polymer path (only used for the
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+ // bases-only default sugar/phosphate selection; irrelevant in triples mode).
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+ let alphabet = seqSH.alphabet;
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+ if (polymerType === PolymerTypes.RNA && alphabet !== ALPHABET.RNA && alphabet !== ALPHABET.DNA)
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+ alphabet = ALPHABET.RNA;
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+ // HELM RNA is assembled from per-position sugar/base/phosphate triples;
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+ // the monomer map must be built with the same roles (and multi-chain
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+ // stacking) the real conversion uses, otherwise every monomer is treated
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+ // as a base and the atom map does not match the rendered molfile.
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+ const isHelmRna = seqSH.isHelm() && polymerType === PolymerTypes.RNA;
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+ const biotype = isHelmRna ? HelmTypes.NUCLEOTIDE : seqSH.defaultBiotype;
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  const seqMList = wu.count(0).take(seqSS.length)
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  .map((posIdx) => { return { position: posIdx, symbol: seqSS.getCanonical(posIdx), biotype: biotype }; })
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  .toArray();
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- const alphabet = seqSH.alphabet;
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- const polymerType = alphabet == ALPHABET.RNA || alphabet == ALPHABET.DNA ? PolymerTypes.RNA : PolymerTypes.PEPTIDE;
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- const monomersDict = getMonomersDictFromLib([seqMList], [undefined], polymerType, alphabet, monomerLib, rdKitModule);
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+ const chainStarts = (gi?.disjointSeqStarts && gi.disjointSeqStarts.length > 0) ?
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+ gi.disjointSeqStarts.slice() : [0];
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+ const roles = isHelmRna ?
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+ buildRolesForHelmRna([seqMList], monomerLib, polymerType, [chainStarts])[0] : undefined;
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+ const monomersDict = getMonomersDictFromLib([seqMList], [roles], polymerType, alphabet, monomerLib, rdKitModule);
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  // Call seq-to-molfile worker core directly
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- const molWM = monomerSeqToMolfile(seqMList, monomersDict, alphabet, polymerType);
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+ const molWM = monomerSeqToMolfile(seqMList, monomersDict, alphabet, polymerType, roles, chainStarts);
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  return molWM.monomers;
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  }
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  else {
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package/src/monomer-works/seq-to-molfile-worker.js CHANGED
@@ -1,13 +1,14 @@
1
1
  import { monomerSeqToMolfile } from './to-atomic-level-utils';
2
2
  onmessage = (event) => {
3
- const { seqList, rolesList, monomersDict, alphabet, polymerType, start, end } = event.data;
3
+ const { seqList, rolesList, chainStartsList, monomersDict, alphabet, polymerType, start, end } = event.data;
4
4
  const resMolList = new Array(end - start);
5
5
  const molfileWarningList = new Array(0);
6
6
  for (let rowI = start; rowI < end; ++rowI) {
7
7
  try {
8
8
  const seq = seqList[rowI];
9
9
  const roles = rolesList ? rolesList[rowI] : undefined;
10
- resMolList[rowI - start] = monomerSeqToMolfile(seq, monomersDict, alphabet, polymerType, roles);
10
+ const chainStarts = chainStartsList ? chainStartsList[rowI] : undefined;
11
+ resMolList[rowI - start] = monomerSeqToMolfile(seq, monomersDict, alphabet, polymerType, roles, chainStarts);
11
12
  }
12
13
  catch (err) {
13
14
  const errMsg = err instanceof Error ? err.message : err.toString();
package/src/monomer-works/seq-to-molfile-worker.js.map CHANGED
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"seq-to-molfile-worker.js","sourceRoot":"","sources":["seq-to-molfile-worker.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,mBAAmB,EAAC,MAAM,yBAAyB,CAAC;AAG5D,SAAS,GAAG,CAAC,KAAK,EAAE,EAAE;IACpB,MAAM,EAAC,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,YAAY,EAAE,QAAQ,EAAE,WAAW,EAAE,KAAK,EAAE,GAAG,EAAC,GACjE,KAAK,CAAC,IAAI,CAAC;IACtC,MAAM,UAAU,GAAqB,IAAI,KAAK,CAAiB,GAAG,GAAG,KAAK,CAAC,CAAC;IAC5E,MAAM,kBAAkB,GAAG,IAAI,KAAK,CAAS,CAAC,CAAC,CAAC;IAChD,KAAK,IAAI,IAAI,GAAG,KAAK,EAAE,IAAI,GAAG,GAAG,EAAE,EAAE,IAAI,EAAE,CAAC;QAC1C,IAAI,CAAC;YACH,MAAM,GAAG,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;YAC1B,MAAM,KAAK,GAAG,SAAS,CAAC,CAAC,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;YACtD,MAAM,WAAW,GAAG,eAAe,CAAC,CAAC,CAAC,eAAe,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;YACxE,UAAU,CAAC,IAAI,GAAG,KAAK,CAAC,GAAG,mBAAmB,CAAC,GAAG,EAAE,YAAY,EAAE,QAAQ,EAAE,WAAW,EAAE,KAAK,EAAE,WAAW,CAAC,CAAC;QAC/G,CAAC;QAAC,OAAO,GAAQ,EAAE,CAAC;YAClB,MAAM,MAAM,GAAW,GAAG,YAAY,KAAK,CAAC,CAAC,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,QAAQ,EAAE,CAAC;YAC3E,MAAM,GAAG,GAAW,8BAA8B,IAAI,KAAK,MAAM,GAAG,CAAC;YACrE,kBAAkB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC/B,CAAC;IACH,CAAC;IACD,WAAW,CAAC,EAAC,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,kBAAkB,EAA0B,CAAC,CAAC;AAC7F,CAAC,CAAC"}
package/src/monomer-works/seq-to-molfile.d.ts CHANGED
@@ -13,6 +13,6 @@ export type SeqToMolfileResult = {
13
13
  }[];
14
14
  warnings: string[];
15
15
  };
16
- export declare function seqToMolFileWorker(seqCol: DG.Column<string>, monomersDict: MonomerMolGraphMap, alphabet: ALPHABET, polymerType: PolymerType, monomerLib: IMonomerLib, seqHelper: ISeqHelper, rdKitModule: RDModule, rolesList?: (NucleotideRole[] | undefined)[]): Promise<ToAtomicLevelRes>;
16
+ export declare function seqToMolFileWorker(seqCol: DG.Column<string>, monomersDict: MonomerMolGraphMap, alphabet: ALPHABET, polymerType: PolymerType, monomerLib: IMonomerLib, seqHelper: ISeqHelper, rdKitModule: RDModule, rolesList?: (NucleotideRole[] | undefined)[], chainStartsList?: number[][]): Promise<ToAtomicLevelRes>;
17
17
  export declare function getMolHighlight(monomerMaps: Iterable<MonomerMapValue>, monomerLib: IMonomerLibBase): ISubstruct;
18
18
  //# sourceMappingURL=seq-to-molfile.d.ts.map
package/src/monomer-works/seq-to-molfile.d.ts.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"seq-to-molfile.d.ts","sourceRoot":"","sources":["seq-to-molfile.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAGrE,OAAO,EAAC,QAAQ,EAAC,MAAM,wBAAwB,CAAC;AAChD,OAAO,EACqB,UAAU,EAAE,eAAe,EAAE,kBAAkB,EAAE,cAAc,EAE1F,MAAM,SAAS,CAAC;AACjB,OAAO,EAAC,UAAU,EAAE,gBAAgB,EAAC,MAAM,qBAAqB,CAAC;AAEjE,OAAO,EAAC,WAAW,EAAE,eAAe,EAAC,MAAM,0BAA0B,CAAC;AACtE,OAAO,EAAc,WAAW,EAAC,MAAM,eAAe,CAAC;AAEvD,OAAO,EAAC,UAAU,EAAC,MAAM,yCAAyC,CAAC;AAGnE,MAAM,MAAM,kBAAkB,GAAG;IAC/B,IAAI,EAAE;QACJ,OAAO,EAAE,MAAM,CAAC;QAChB,QAAQ,EAAE,UAAU,CAAA;KACrB,EAAE,CAAC;IACJ,QAAQ,EAAE,MAAM,EAAE,CAAA;CACnB,CAAA;AAED,wBAAsB,kBAAkB,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,YAAY,EAAE,kBAAkB,EAClG,QAAQ,EAAE,QAAQ,EAAE,WAAW,EAAE,WAAW,EAC5C,UAAU,EAAE,WAAW,EAAE,SAAS,EAAE,UAAU,EAAE,WAAW,EAAE,QAAQ,EACrE,SAAS,CAAC,EAAE,CAAC,cAAc,EAAE,GAAG,SAAS,CAAC,EAAE,GAC3C,OAAO,CAAC,gBAAgB,CAAC,CAsD3B;AAED,wBAAgB,eAAe,CAAC,WAAW,EAAE,QAAQ,CAAC,eAAe,CAAC,EAAE,UAAU,EAAE,eAAe,GAAG,UAAU,CAuB/G"}
1
+ {"version":3,"file":"seq-to-molfile.d.ts","sourceRoot":"","sources":["seq-to-molfile.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAGrE,OAAO,EAAC,QAAQ,EAAC,MAAM,wBAAwB,CAAC;AAChD,OAAO,EACqB,UAAU,EAAE,eAAe,EAAE,kBAAkB,EAAE,cAAc,EAE1F,MAAM,SAAS,CAAC;AACjB,OAAO,EAAC,UAAU,EAAE,gBAAgB,EAAC,MAAM,qBAAqB,CAAC;AAEjE,OAAO,EAAC,WAAW,EAAE,eAAe,EAAC,MAAM,0BAA0B,CAAC;AACtE,OAAO,EAAc,WAAW,EAAC,MAAM,eAAe,CAAC;AAEvD,OAAO,EAAC,UAAU,EAAC,MAAM,yCAAyC,CAAC;AAGnE,MAAM,MAAM,kBAAkB,GAAG;IAC/B,IAAI,EAAE;QACJ,OAAO,EAAE,MAAM,CAAC;QAChB,QAAQ,EAAE,UAAU,CAAA;KACrB,EAAE,CAAC;IACJ,QAAQ,EAAE,MAAM,EAAE,CAAA;CACnB,CAAA;AAED,wBAAsB,kBAAkB,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,YAAY,EAAE,kBAAkB,EAClG,QAAQ,EAAE,QAAQ,EAAE,WAAW,EAAE,WAAW,EAC5C,UAAU,EAAE,WAAW,EAAE,SAAS,EAAE,UAAU,EAAE,WAAW,EAAE,QAAQ,EACrE,SAAS,CAAC,EAAE,CAAC,cAAc,EAAE,GAAG,SAAS,CAAC,EAAE,EAC5C,eAAe,CAAC,EAAE,MAAM,EAAE,EAAE,GAC3B,OAAO,CAAC,gBAAgB,CAAC,CAuD3B;AAED,wBAAgB,eAAe,CAAC,WAAW,EAAE,QAAQ,CAAC,eAAe,CAAC,EAAE,UAAU,EAAE,eAAe,GAAG,UAAU,CAuB/G"}
package/src/monomer-works/seq-to-molfile.js CHANGED
@@ -2,7 +2,7 @@ import * as DG from 'datagrok-api/dg';
2
2
  import wu from 'wu';
3
3
  import { getMolColName, hexToPercentRgb } from './utils';
4
4
  import { HelmTypes, PolymerTypes } from '../helm/consts';
5
- export async function seqToMolFileWorker(seqCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesList) {
5
+ export async function seqToMolFileWorker(seqCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesList, chainStartsList) {
6
6
  const srcColLength = seqCol.length;
7
7
  const df = seqCol.dataFrame;
8
8
  const threadCount = Math.max(navigator.hardwareConcurrency - 2, 1);
@@ -29,7 +29,7 @@ export async function seqToMolFileWorker(seqCol, monomersDict, alphabet, polymer
29
29
  resolve(res.data);
30
30
  };
31
31
  });
32
- worker.postMessage({ seqList, rolesList, monomersDict, alphabet, polymerType, start, end });
32
+ worker.postMessage({ seqList, rolesList, chainStartsList, monomersDict, alphabet, polymerType, start, end });
33
33
  }
34
34
  const molList = [];
35
35
  const warnings = [];
package/src/monomer-works/seq-to-molfile.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"seq-to-molfile.js","sourceRoot":"","sources":["seq-to-molfile.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EAAE,MAAM,IAAI,CAAC;AAWpB,OAAO,EAAC,aAAa,EAAE,eAAe,EAAC,MAAM,SAAS,CAAC;AAGvD,OAAO,EAAC,SAAS,EAAE,YAAY,EAAC,MAAM,gBAAgB,CAAC;AAYvD,MAAM,CAAC,KAAK,UAAU,kBAAkB,CAAC,MAAyB,EAAE,YAAgC,EAClG,QAAkB,EAAE,WAAwB,EAC5C,UAAuB,EAAE,SAAqB,EAAE,WAAqB,EACrE,SAA4C;IAE5C,MAAM,YAAY,GAAG,MAAM,CAAC,MAAM,CAAC;IACnC,MAAM,EAAE,GAA6B,MAAM,CAAC,SAAS,CAAC;IACtD,MAAM,WAAW,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,mBAAmB,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;IACnE,MAAM,OAAO,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC;SAC9C,GAAG,CAAC,GAAG,EAAE,CAAC,IAAI,MAAM,CAAC,IAAI,GAAG,CAAC,yBAAyB,EAAE,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;IAC9E,MAAM,SAAS,GAAG,YAAY,GAAG,WAAW,CAAC;IAC7C,MAAM,QAAQ,GAAG,IAAI,KAAK,CAAiC,WAAW,CAAC,CAAC;IACxE,MAAM,KAAK,GAAG,SAAS,CAAC,aAAa,CAAC,MAAM,CAAC,CAAC;IAC9C,MAAM,OAAO,GAAG,WAAW,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,CAAC,UAAU,CAAC,CAAC,CAAC,SAAS,CAAC,EAAE,CAAC;IACtF,MAAM,OAAO,GAAoB,EAAE,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QAC9E,MAAM,KAAK,GAAG,KAAK,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC;QACxC,OAAO,EAAE,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC;aAClC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YACd,OAAO,EAAC,QAAQ,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,CAAC,YAAY,CAAC,MAAM,CAAC,EAAE,OAAO,EAAE,OAAO,EAAgB,CAAC;QACjG,CAAC,CAAC;aACD,OAAO,EAAE,CAAC;IACf,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;IACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,EAAE,CAAC,EAAE,EAAE,CAAC;QACrC,MAAM,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QAC1B,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,SAAS,CAAC,CAAC;QACxC,MAAM,GAAG,GAAG,CAAC,CAAC,KAAK,WAAW,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC,CAAC;QACrF,QAAQ,CAAC,CAAC,CAAC,GAAG,IAAI,OAAO,CAAwB,CAAC,OAAO,EAAE,EAAE;YAC3D,MAAM,CAAC,SAAS,GAAG,CAAC,GAAoC,EAAQ,EAAE;gBAChE,OAAO,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;YACpB,CAAC,CAAC;QACJ,CAAC,CAAC,CAAC;QACH,MAAM,CAAC,WAAW,CAAC,EAAC,OAAO,EAAE,SAAS,EAAE,YAAY,EAAE,QAAQ,EAAE,WAAW,EAAE,KAAK,EAAE,GAAG,EAA2B,CAAC,CAAC;IACtH,CAAC;IAED,MAAM,OAAO,GAAqB,EAAE,CAAC;IACrC,MAAM,QAAQ,GAAa,EAAE,CAAC;IAC9B,MAAM,OAAO,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,QAAiC,EAAE,EAAE;QACrE,KAAK,MAAM,OAAO,IAAI,QAAQ,EAAE,CAAC;YAC/B,OAAO,CAAC,IAAI,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAClC,QAAQ,CAAC,IAAI,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QACrC,CAAC;IACH,CAAC,CAAC,CAAC;IAEH,+GAA+G;IAE/G,UAAU,CAAC,GAAG,EAAE;QACd,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,EAAE;YACzB,MAAM,CAAC,SAAS,EAAE,CAAC;QACrB,CAAC,CAAC,CAAC;IACL,CAAC,EAAE,CAAC,CAAC,CAAC;IACN,MAAM,UAAU,GAAG,aAAa,CAAC,EAAE,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;IAClD,MAAM,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,EAAE,CAAC,WAAW,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,CAAC,MAAM,CAAC;SAChF,IAAI,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,OAAO,CAAC,MAAM,CAAC,EAAE,OAAO,CAAC,CAAC;IAC9C,MAAM,CAAC,OAAO,GAAG,EAAE,CAAC,OAAO,CAAC,QAAQ,CAAC;IACrC,MAAM,CAAC,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,QAAQ,CAAC;IAC/C,MAAM,CAAC,MAAM,sDAA4B,MAAM,CAAC,IAAI,CAAC,CAAC;IAEtD,OAAO,EAAC,MAAM,EAAE,MAAM,EAAE,QAAQ,EAAE,QAAQ,EAAC,CAAC;AAC9C,CAAC;AAED,MAAM,UAAU,eAAe,CAAC,WAAsC,EAAE,UAA2B;IACjG,MAAM,OAAO,GAAgC,EAAE,CAAC;IAChD,MAAM,OAAO,GAAgC,EAAE,CAAC;IAEhD,KAAK,MAAM,eAAe,IAAI,WAAW,EAAE,CAAC;QAC1C,MAAM,GAAG,GAAG,UAAU,CAAC,mBAAmB,CAAC,eAAe,CAAC,OAAO,EAAE,eAAe,CAAC,MAAM,CAAE,CAAC;QAC7F,MAAM,SAAS,GAAG,GAAG,CAAC,eAAe,CAAC;QACtC,mDAAmD;QACnD,MAAM,OAAO,GAAG,eAAe,CAAC,SAAS,IAAI,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE,CAAC,KAAK,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;QAC7G,KAAK,MAAM,KAAK,IAAI,eAAe,CAAC,KAAK;YACvC,OAAO,CAAC,KAAK,CAAC,GAAG,OAAO,CAAC;QAC3B,KAAK,MAAM,KAAK,IAAI,eAAe,CAAC,KAAK;YACvC,OAAO,CAAC,KAAK,CAAC,GAAG,OAAO,CAAC;IAC7B,CAAC;IAED,MAAM,YAAY,GAAe;QAC/B,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QACnD,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QACnD,mBAAmB,EAAE,OAAO;QAC5B,mBAAmB,EAAE,OAAO;KAC7B,CAAC;IAEF,OAAO,YAAY,CAAC;AACtB,CAAC"}
1
+ {"version":3,"file":"seq-to-molfile.js","sourceRoot":"","sources":["seq-to-molfile.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EAAE,MAAM,IAAI,CAAC;AAWpB,OAAO,EAAC,aAAa,EAAE,eAAe,EAAC,MAAM,SAAS,CAAC;AAGvD,OAAO,EAAC,SAAS,EAAE,YAAY,EAAC,MAAM,gBAAgB,CAAC;AAYvD,MAAM,CAAC,KAAK,UAAU,kBAAkB,CAAC,MAAyB,EAAE,YAAgC,EAClG,QAAkB,EAAE,WAAwB,EAC5C,UAAuB,EAAE,SAAqB,EAAE,WAAqB,EACrE,SAA4C,EAC5C,eAA4B;IAE5B,MAAM,YAAY,GAAG,MAAM,CAAC,MAAM,CAAC;IACnC,MAAM,EAAE,GAA6B,MAAM,CAAC,SAAS,CAAC;IACtD,MAAM,WAAW,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,mBAAmB,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;IACnE,MAAM,OAAO,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC;SAC9C,GAAG,CAAC,GAAG,EAAE,CAAC,IAAI,MAAM,CAAC,IAAI,GAAG,CAAC,yBAAyB,EAAE,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;IAC9E,MAAM,SAAS,GAAG,YAAY,GAAG,WAAW,CAAC;IAC7C,MAAM,QAAQ,GAAG,IAAI,KAAK,CAAiC,WAAW,CAAC,CAAC;IACxE,MAAM,KAAK,GAAG,SAAS,CAAC,aAAa,CAAC,MAAM,CAAC,CAAC;IAC9C,MAAM,OAAO,GAAG,WAAW,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,CAAC,UAAU,CAAC,CAAC,CAAC,SAAS,CAAC,EAAE,CAAC;IACtF,MAAM,OAAO,GAAoB,EAAE,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QAC9E,MAAM,KAAK,GAAG,KAAK,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC;QACxC,OAAO,EAAE,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC;aAClC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YACd,OAAO,EAAC,QAAQ,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,CAAC,YAAY,CAAC,MAAM,CAAC,EAAE,OAAO,EAAE,OAAO,EAAgB,CAAC;QACjG,CAAC,CAAC;aACD,OAAO,EAAE,CAAC;IACf,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;IACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,EAAE,CAAC,EAAE,EAAE,CAAC;QACrC,MAAM,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QAC1B,MAAM,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC,CAAC,GAAG,SAAS,CAAC,CAAC;QACxC,MAAM,GAAG,GAAG,CAAC,CAAC,KAAK,WAAW,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,SAAS,CAAC,CAAC;QACrF,QAAQ,CAAC,CAAC,CAAC,GAAG,IAAI,OAAO,CAAwB,CAAC,OAAO,EAAE,EAAE;YAC3D,MAAM,CAAC,SAAS,GAAG,CAAC,GAAoC,EAAQ,EAAE;gBAChE,OAAO,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC;YACpB,CAAC,CAAC;QACJ,CAAC,CAAC,CAAC;QACH,MAAM,CAAC,WAAW,CAChB,EAAC,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,YAAY,EAAE,QAAQ,EAAE,WAAW,EAAE,KAAK,EAAE,GAAG,EAA2B,CAAC,CAAC;IACtH,CAAC;IAED,MAAM,OAAO,GAAqB,EAAE,CAAC;IACrC,MAAM,QAAQ,GAAa,EAAE,CAAC;IAC9B,MAAM,OAAO,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,QAAiC,EAAE,EAAE;QACrE,KAAK,MAAM,OAAO,IAAI,QAAQ,EAAE,CAAC;YAC/B,OAAO,CAAC,IAAI,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAClC,QAAQ,CAAC,IAAI,CAAC,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QACrC,CAAC;IACH,CAAC,CAAC,CAAC;IAEH,+GAA+G;IAE/G,UAAU,CAAC,GAAG,EAAE;QACd,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,EAAE;YACzB,MAAM,CAAC,SAAS,EAAE,CAAC;QACrB,CAAC,CAAC,CAAC;IACL,CAAC,EAAE,CAAC,CAAC,CAAC;IACN,MAAM,UAAU,GAAG,aAAa,CAAC,EAAE,EAAE,MAAM,CAAC,IAAI,CAAC,CAAC;IAClD,MAAM,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,QAAQ,CAAC,EAAE,CAAC,WAAW,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,CAAC,MAAM,CAAC;SAChF,IAAI,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,OAAO,CAAC,MAAM,CAAC,EAAE,OAAO,CAAC,CAAC;IAC9C,MAAM,CAAC,OAAO,GAAG,EAAE,CAAC,OAAO,CAAC,QAAQ,CAAC;IACrC,MAAM,CAAC,IAAI,CAAC,KAAK,GAAG,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,QAAQ,CAAC;IAC/C,MAAM,CAAC,MAAM,sDAA4B,MAAM,CAAC,IAAI,CAAC,CAAC;IAEtD,OAAO,EAAC,MAAM,EAAE,MAAM,EAAE,QAAQ,EAAE,QAAQ,EAAC,CAAC;AAC9C,CAAC;AAED,MAAM,UAAU,eAAe,CAAC,WAAsC,EAAE,UAA2B;IACjG,MAAM,OAAO,GAAgC,EAAE,CAAC;IAChD,MAAM,OAAO,GAAgC,EAAE,CAAC;IAEhD,KAAK,MAAM,eAAe,IAAI,WAAW,EAAE,CAAC;QAC1C,MAAM,GAAG,GAAG,UAAU,CAAC,mBAAmB,CAAC,eAAe,CAAC,OAAO,EAAE,eAAe,CAAC,MAAM,CAAE,CAAC;QAC7F,MAAM,SAAS,GAAG,GAAG,CAAC,eAAe,CAAC;QACtC,mDAAmD;QACnD,MAAM,OAAO,GAAG,eAAe,CAAC,SAAS,IAAI,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE,CAAC,KAAK,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;QAC7G,KAAK,MAAM,KAAK,IAAI,eAAe,CAAC,KAAK;YACvC,OAAO,CAAC,KAAK,CAAC,GAAG,OAAO,CAAC;QAC3B,KAAK,MAAM,KAAK,IAAI,eAAe,CAAC,KAAK;YACvC,OAAO,CAAC,KAAK,CAAC,GAAG,OAAO,CAAC;IAC7B,CAAC;IAED,MAAM,YAAY,GAAe;QAC/B,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QACnD,KAAK,EAAE,MAAM,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC;QACnD,mBAAmB,EAAE,OAAO;QAC5B,mBAAmB,EAAE,OAAO;KAC7B,CAAC;IAEF,OAAO,YAAY,CAAC;AACtB,CAAC"}
package/src/monomer-works/to-atomic-level-utils.d.ts CHANGED
@@ -15,11 +15,25 @@ export declare function getFormattedMonomerLib(monomerLib: IMonomerLibBase, poly
15
15
  * @param {PolymerType} polymerType - Polymer type
16
16
  * @param {Array} roles - Optional per-position NucleotideRole tags. When set, RNA assembly
17
17
  * uses per-position sugars/phosphates from monomerSeq directly (HELM triples mode).
18
+ * @param {number[]} chainStarts - Optional 0-based start positions of disjoint HELM chains.
19
+ * When more than one chain is present each chain is assembled independently and the
20
+ * chains are stacked vertically into a single molfile (multi-strand HELM support).
18
21
  * @return {MolfileWithMap} - Molfile V3000 + per-position monomer index map */
19
- export declare function monomerSeqToMolfile(monomerSeq: ISeqMonomer[], monomersDict: MonomerMolGraphMap, alphabet: ALPHABET, polymerType: PolymerType, roles?: NucleotideRole[]): MolfileWithMap;
22
+ export declare function monomerSeqToMolfile(monomerSeq: ISeqMonomer[], monomersDict: MonomerMolGraphMap, alphabet: ALPHABET, polymerType: PolymerType, roles?: NucleotideRole[], chainStarts?: number[]): MolfileWithMap;
20
23
  /** Keep precision upon floating point operations over atom coordinates
21
24
  * @param {number}x - the floating point number
22
25
  * @return {number} - the floating point number with the same precision
23
26
  */
24
27
  export declare function keepPrecision(x: number): number;
28
+ /** Combine several already-assembled single-chain molfiles into one molfile,
29
+ * stacking them vertically: the first chain keeps its coordinates, every
30
+ * subsequent chain is shifted straight down so its top-most atom sits just
31
+ * below the running bottom of everything placed so far. Atom / bond indices
32
+ * and per-monomer maps are re-based, STEABS collections merged, and the
33
+ * monomer-map keys offset by each chain's start position so the combined map
34
+ * still keys by original flat HELM position.
35
+ * @param {MolfileWithMap[]} parts - per-chain assembled molfiles (chain order)
36
+ * @param {number[]} chainStarts - flat start position of each chain
37
+ * @return {MolfileWithMap} - single combined molfile + merged monomer map */
38
+ export declare function combineMolfilesVertically(parts: MolfileWithMap[], chainStarts: number[]): MolfileWithMap;
25
39
  //# sourceMappingURL=to-atomic-level-utils.d.ts.map
package/src/monomer-works/to-atomic-level-utils.d.ts.map CHANGED
@@ -1 +1 @@
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1
+ {"version":3,"file":"to-atomic-level-utils.d.ts","sourceRoot":"","sources":["to-atomic-level-utils.ts"],"names":[],"mappings":"AAEA,OAAO,EAA4C,cAAc,EAAwB,kBAAkB,EACzG,cAAc,EAAC,MAAM,SAAS,CAAC;AAEjC,OAAO,EAAC,QAAQ,EAAa,MAAM,+BAA+B,CAAC;AACnE,OAAO,EAAC,eAAe,EAAU,MAAM,0BAA0B,CAAC;AAClE,OAAO,EAAC,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AAIvD;;;;iHAIiH;AACjH,wBAAgB,sBAAsB,CACpC,UAAU,EAAE,eAAe,EAAE,WAAW,EAAE,WAAW,EAAE,QAAQ,EAAE,QAAQ,GACxE,GAAG,CAAC,MAAM,EAAE,GAAG,CAAC,CAqBlB;AAED;;;;;;;;;;+EAU+E;AAC/E,wBAAgB,mBAAmB,CACjC,UAAU,EAAE,WAAW,EAAE,EAAE,YAAY,EAAE,kBAAkB,EAC3D,QAAQ,EAAE,QAAQ,EAAE,WAAW,EAAE,WAAW,EAC5C,KAAK,CAAC,EAAE,cAAc,EAAE,EAAE,WAAW,CAAC,EAAE,MAAM,EAAE,GAC/C,cAAc,CA8IhB;AAmWD;;;GAGG;AACH,wBAAgB,aAAa,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAE/C;AAmFD;;;;;;;;;6EAS6E;AAC7E,wBAAgB,yBAAyB,CAAC,KAAK,EAAE,cAAc,EAAE,EAAE,WAAW,EAAE,MAAM,EAAE,GAAG,cAAc,CAkFxG"}
package/src/monomer-works/to-atomic-level-utils.js CHANGED
@@ -36,12 +36,31 @@ export function getFormattedMonomerLib(monomerLib, polymerType, alphabet) {
36
36
  * @param {PolymerType} polymerType - Polymer type
37
37
  * @param {Array} roles - Optional per-position NucleotideRole tags. When set, RNA assembly
38
38
  * uses per-position sugars/phosphates from monomerSeq directly (HELM triples mode).
39
+ * @param {number[]} chainStarts - Optional 0-based start positions of disjoint HELM chains.
40
+ * When more than one chain is present each chain is assembled independently and the
41
+ * chains are stacked vertically into a single molfile (multi-strand HELM support).
39
42
  * @return {MolfileWithMap} - Molfile V3000 + per-position monomer index map */
40
- export function monomerSeqToMolfile(monomerSeq, monomersDict, alphabet, polymerType, roles) {
43
+ export function monomerSeqToMolfile(monomerSeq, monomersDict, alphabet, polymerType, roles, chainStarts) {
41
44
  if (monomerSeq.length === 0) {
42
45
  // throw new Error('monomerSeq is empty');
43
46
  return MolfileWithMap.createEmpty();
44
47
  }
48
+ // Multi-chain HELM (e.g. RNA1{...}|RNA2{...}): assemble each disjoint chain
49
+ // on its own, then stack them vertically into a single molfile. Each chain
50
+ // reuses the exact single-chain assembly below, so its geometry, capping and
51
+ // per-monomer atom/bond map are unchanged; combineMolfilesVertically shifts
52
+ // the coordinates and re-bases the atom/bond indices and monomer-map keys.
53
+ if (chainStarts && chainStarts.length > 1) {
54
+ const parts = new Array(chainStarts.length);
55
+ for (let c = 0; c < chainStarts.length; ++c) {
56
+ const s = chainStarts[c];
57
+ const e = c + 1 < chainStarts.length ? chainStarts[c + 1] : monomerSeq.length;
58
+ const subSeq = monomerSeq.slice(s, e);
59
+ const subRoles = roles ? roles.slice(s, e) : undefined;
60
+ parts[c] = monomerSeqToMolfile(subSeq, monomersDict, alphabet, polymerType, subRoles);
61
+ }
62
+ return combineMolfilesVertically(parts, chainStarts);
63
+ }
45
64
  // Triples mode is on only when the caller flagged the row with roles
46
65
  // (built and validated by `buildRolesForHelmRna` in to-atomic-level.ts).
47
66
  // The roles array carries the per-position semantics — including
@@ -451,4 +470,163 @@ function runTriplesAssembly(monomerSeq, roles, monomersDict, molfileAtomBlock, m
451
470
  export function keepPrecision(x) {
452
471
  return Math.round(C.PRECISION_FACTOR * x) / C.PRECISION_FACTOR;
453
472
  }
473
+ // Vertical gap (in molfile coordinate units) inserted between stacked chains
474
+ // of a multi-strand HELM. Roughly two bond lengths — enough to read the strands
475
+ // as separate without pushing them far apart.
476
+ const CHAIN_VERTICAL_GAP = 3.0;
477
+ const STEABS_MARKER = 'M V30 MDLV30/STEABS ATOMS=(';
478
+ /** Split `body` into its first `n` space-separated tokens plus a trailing
479
+ * remainder token (so the result has n+1 entries). The remainder keeps any
480
+ * embedded spaces of the tail verbatim.
481
+ * @param {string} body - the line body to split
482
+ * @param {number} n - number of leading tokens to peel off
483
+ * @return {string[]} - the n tokens followed by the remainder */
484
+ function splitLeadingTokens(body, n) {
485
+ const out = [];
486
+ let s = body;
487
+ for (let i = 0; i < n; ++i) {
488
+ const sp = s.indexOf(' ');
489
+ if (sp === -1) {
490
+ out.push(s);
491
+ s = '';
492
+ continue;
493
+ }
494
+ out.push(s.substring(0, sp));
495
+ s = s.substring(sp + 1);
496
+ }
497
+ out.push(s);
498
+ return out;
499
+ }
500
+ /** Extract the data lines (`M V30 ...`) between a BEGIN/END marker pair.
501
+ * @param {string} molfile - the V3000 molfile
502
+ * @param {string} beginMarker - the block BEGIN marker line
503
+ * @param {string} endMarker - the block END marker line
504
+ * @return {string[]} - the data lines of the block, newline stripped */
505
+ function extractBlockDataLines(molfile, beginMarker, endMarker) {
506
+ const begin = molfile.indexOf(beginMarker);
507
+ if (begin === -1)
508
+ return [];
509
+ const start = molfile.indexOf('\n', begin) + 1;
510
+ const end = molfile.indexOf(endMarker, start);
511
+ return molfile.substring(start, end === -1 ? molfile.length : end)
512
+ .split('\n')
513
+ .filter((l) => l.startsWith(C.V3K_BEGIN_DATA_LINE))
514
+ .map((l) => l.substring(C.V3K_BEGIN_DATA_LINE.length));
515
+ }
516
+ /** Parse a molfile produced by monomerSeqToMolfile back into atoms / bonds /
517
+ * stereo-atom indices. Robust because we control the exact serialization
518
+ * format; only the fields we need to renumber (indices) and shift (y) are
519
+ * parsed, everything past them is preserved verbatim as an opaque tail.
520
+ * @param {string} molfile - the V3000 molfile
521
+ * @return {ParsedMol} - parsed atoms, bonds and STEABS atom indices */
522
+ function parseGeneratedMolfile(molfile) {
523
+ const atoms = [];
524
+ for (const body of extractBlockDataLines(molfile, C.V3K_BEGIN_ATOM_BLOCK, C.V3K_END_ATOM_BLOCK)) {
525
+ // body: "<idx> <type> <x> <y> <z> <...kwargs>"
526
+ const t = splitLeadingTokens(body, 4); // [idx, type, x, y, tail]
527
+ atoms.push({ type: t[1], xStr: t[2], y: parseFloat(t[3]), tail: t[4] });
528
+ }
529
+ const bonds = [];
530
+ for (const body of extractBlockDataLines(molfile, C.V3K_BEGIN_BOND_BLOCK, C.V3K_END_BOND_BLOCK)) {
531
+ // body: "<idx> <btype> <a1> <a2> <...cfg/kwargs>"
532
+ const t = splitLeadingTokens(body, 4); // [idx, btype, a1, a2, tail]
533
+ bonds.push({ btype: t[1], a1: parseInt(t[2]), a2: parseInt(t[3]), tail: t[4] });
534
+ }
535
+ const steabs = [];
536
+ let idx = molfile.indexOf(STEABS_MARKER);
537
+ while (idx !== -1) {
538
+ idx += STEABS_MARKER.length;
539
+ const closeIdx = molfile.indexOf(')', idx);
540
+ // first entry inside the parens is the atom count, not an atom index
541
+ steabs.push(...molfile.substring(idx, closeIdx).split(' ').slice(1)
542
+ .map((s) => parseInt(s)).filter((n) => !Number.isNaN(n)));
543
+ idx = molfile.indexOf(STEABS_MARKER, closeIdx);
544
+ }
545
+ return { atoms, bonds, steabs };
546
+ }
547
+ /** Combine several already-assembled single-chain molfiles into one molfile,
548
+ * stacking them vertically: the first chain keeps its coordinates, every
549
+ * subsequent chain is shifted straight down so its top-most atom sits just
550
+ * below the running bottom of everything placed so far. Atom / bond indices
551
+ * and per-monomer maps are re-based, STEABS collections merged, and the
552
+ * monomer-map keys offset by each chain's start position so the combined map
553
+ * still keys by original flat HELM position.
554
+ * @param {MolfileWithMap[]} parts - per-chain assembled molfiles (chain order)
555
+ * @param {number[]} chainStarts - flat start position of each chain
556
+ * @return {MolfileWithMap} - single combined molfile + merged monomer map */
557
+ export function combineMolfilesVertically(parts, chainStarts) {
558
+ const combinedAtomLines = [];
559
+ const combinedBondLines = [];
560
+ const combinedSteabs = [];
561
+ const combinedMap = new MonomerMap();
562
+ let atomOffset = 0;
563
+ let bondOffset = 0;
564
+ let runningBottom = Number.POSITIVE_INFINITY; // lowest y placed so far
565
+ let anyPlaced = false;
566
+ for (let c = 0; c < parts.length; ++c) {
567
+ const part = parts[c];
568
+ if (!part || !part.molfile)
569
+ continue;
570
+ const pm = parseGeneratedMolfile(part.molfile);
571
+ if (pm.atoms.length === 0)
572
+ continue;
573
+ let minY = Number.POSITIVE_INFINITY;
574
+ let maxY = Number.NEGATIVE_INFINITY;
575
+ for (const a of pm.atoms) {
576
+ if (a.y < minY)
577
+ minY = a.y;
578
+ if (a.y > maxY)
579
+ maxY = a.y;
580
+ }
581
+ // First placed chain keeps its coordinates; later chains drop below the
582
+ // current bottom, leaving CHAIN_VERTICAL_GAP between the strands.
583
+ const yShift = anyPlaced ? keepPrecision(runningBottom - CHAIN_VERTICAL_GAP - maxY) : 0;
584
+ for (let ai = 0; ai < pm.atoms.length; ++ai) {
585
+ const a = pm.atoms[ai];
586
+ const newIdx = atomOffset + ai + 1;
587
+ const newY = keepPrecision(a.y + yShift);
588
+ combinedAtomLines.push(C.V3K_BEGIN_DATA_LINE + newIdx + ' ' + a.type + ' ' + a.xStr + ' ' + newY + ' ' + a.tail + '\n');
589
+ }
590
+ for (let bi = 0; bi < pm.bonds.length; ++bi) {
591
+ const b = pm.bonds[bi];
592
+ const newIdx = bondOffset + bi + 1;
593
+ const tail = b.tail ? ' ' + b.tail : '';
594
+ combinedBondLines.push(C.V3K_BEGIN_DATA_LINE + newIdx + ' ' + b.btype + ' ' + (b.a1 + atomOffset) + ' ' + (b.a2 + atomOffset) + tail + '\n');
595
+ }
596
+ for (const s of pm.steabs)
597
+ combinedSteabs.push(s + atomOffset);
598
+ const posOffset = chainStarts[c] ?? 0;
599
+ for (const [pos, val] of part.monomers) {
600
+ combinedMap.set(posOffset + pos, {
601
+ biotype: val.biotype,
602
+ symbol: val.symbol,
603
+ atoms: val.atoms.map((x) => x + atomOffset),
604
+ bonds: val.bonds.map((x) => x + bondOffset),
605
+ });
606
+ }
607
+ const newBottom = keepPrecision(minY + yShift);
608
+ runningBottom = anyPlaced ? Math.min(runningBottom, newBottom) : newBottom;
609
+ anyPlaced = true;
610
+ atomOffset += pm.atoms.length;
611
+ bondOffset += pm.bonds.length;
612
+ }
613
+ if (!anyPlaced)
614
+ return MolfileWithMap.createEmpty();
615
+ let result = '';
616
+ result += C.V3K_HEADER_FIRST_LINE;
617
+ result += C.V3K_HEADER_SECOND_LINE;
618
+ result += C.V3K_BEGIN_CTAB_BLOCK;
619
+ result += C.V3K_BEGIN_COUNTS_LINE + atomOffset + ' ' + bondOffset + C.V3K_COUNTS_LINE_ENDING;
620
+ result += C.V3K_BEGIN_ATOM_BLOCK;
621
+ result += combinedAtomLines.join('');
622
+ result += C.V3K_END_ATOM_BLOCK;
623
+ result += C.V3K_BEGIN_BOND_BLOCK;
624
+ result += combinedBondLines.join('');
625
+ result += C.V3K_END_BOND_BLOCK;
626
+ if (combinedSteabs.length > 0)
627
+ result += getCollectionBlock(combinedSteabs);
628
+ result += C.V3K_END_CTAB_BLOCK;
629
+ result += C.V3K_END;
630
+ return { molfile: result, monomers: combinedMap };
631
+ }
454
632
  //# sourceMappingURL=to-atomic-level-utils.js.map
package/src/monomer-works/to-atomic-level-utils.js.map CHANGED
@@ -1 +1 @@
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package/src/monomer-works/to-atomic-level.d.ts CHANGED
@@ -11,6 +11,7 @@ import { ISeqMonomer, PolymerType } from '../helm/types';
11
11
  * @param {IMonomerLib} monomerLib - Monomer library
12
12
  */
13
13
  export declare function _toAtomicLevel(df: DG.DataFrame, seqCol: DG.Column<string>, monomerLib: IMonomerLib, seqHelper: ISeqHelper, rdKitModule: RDModule): Promise<ToAtomicLevelRes>;
14
+ export declare function buildRolesForHelmRna(monomerSequencesArray: ISeqMonomer[][], monomerLib: IMonomerLibBase, polymerType: PolymerType, chainStartsArray?: number[][]): (NucleotideRole[] | undefined)[];
14
15
  /** Get jagged array of monomer symbols for the dataframe
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16
  * @param {DG.Column} macroMolCol - Column with macro-molecules
16
17
  * @return {string[]} - Jagged array of monomer symbols for the dataframe */
package/src/monomer-works/to-atomic-level.d.ts.map CHANGED
@@ -1 +1 @@
1
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package/src/monomer-works/to-atomic-level.js CHANGED
@@ -59,9 +59,14 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
59
59
  return { molCol: null, warnings: [errMsg] };
60
60
  }
61
61
  const monomerSequencesArray = getMonomerSequencesArray(srcCol, seqHelper);
62
+ // Per-row disjoint-chain start positions. For HELM with several chains
63
+ // (e.g. RNA1{...}|RNA2{...}) each row carries multiple starts; every other
64
+ // notation (and single-chain HELM) carries [0]. Computed from srcCol — the
65
+ // exact column that seqToMolFileWorker splits — so the indices line up.
66
+ const chainStartsArray = getChainStartsArray(srcCol, seqHelper);
62
67
  // Per-row roles: only set in HELM RNA/DNA mode where the splitter emits triples.
63
68
  const rolesArray = keepHelmTriples ?
64
- buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) :
69
+ buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType, chainStartsArray) :
65
70
  new Array(monomerSequencesArray.length).fill(undefined);
66
71
  // In triples mode, override the per-row biotype so it carries NUCLEOTIDE
67
72
  // (rather than whatever the seq-handler defaults to for an UN-alphabet column).
@@ -72,7 +77,7 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
72
77
  }
73
78
  const monomersDict = getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule);
74
79
  const srcColLength = srcCol.length;
75
- const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray);
80
+ const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray, chainStartsArray);
76
81
  if (res.warnings.length > 0.05 * srcColLength)
77
82
  grok.shell.warning(`Molfile conversion resulted in ${res.warnings.length} errors`);
78
83
  // use chirality engine to fix chirality of linear sequences, i.e. add STEABS
@@ -185,7 +190,7 @@ function classifyRnaRole(monomerLib, polymerType, symbol) {
185
190
  // A row falls back to bases-only mode (undefined) only when it cannot be
186
191
  // laid out as a linear chain: an unknown monomer, or a single-R-group
187
192
  // terminal modifier appearing mid-chain (it has nothing to extend to).
188
- function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
193
+ export function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType, chainStartsArray) {
189
194
  const out = new Array(monomerSequencesArray.length);
190
195
  for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
191
196
  const row = monomerSequencesArray[rowI];
@@ -193,43 +198,76 @@ function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
193
198
  out[rowI] = undefined;
194
199
  continue;
195
200
  }
196
- const classes = new Array(row.length);
197
- let classifiable = true;
198
- for (let i = 0; i < row.length; ++i) {
199
- classes[i] = classifyRnaRole(monomerLib, polymerType, row[i].symbol);
200
- if (classes[i] === null) {
201
- classifiable = false;
202
- break;
203
- }
204
- }
205
- if (!classifiable) {
206
- out[rowI] = undefined;
207
- continue;
208
- }
201
+ // Build roles one chain at a time. Terminal 5'/3' detection is scoped to
202
+ // each chain's own boundaries — otherwise a chain end that sits in the
203
+ // middle of the flat multi-chain row would be misread as a mid-chain
204
+ // modifier and drop the whole row to bases-only mode.
205
+ const starts = chainStartsArray?.[rowI];
206
+ const chainBounds = (starts && starts.length > 0) ? starts : [0];
209
207
  const roles = new Array(row.length);
210
208
  let fellBack = false;
211
- for (let i = 0; i < row.length; ++i) {
212
- if (classes[i] === 'terminal') {
213
- // A single-R-group modifier can only cap a chain end. HELM authors
214
- // sometimes put the "wrong" one at either boundary (e.g. GalNAc with
215
- // only R1 at the 5' end); getMolGraph swaps the rNodes so the real
216
- // R lands where the role expects it.
217
- if (i === 0)
218
- roles[i] = NucleotideRole.TERMINAL_5P;
219
- else if (i === row.length - 1)
220
- roles[i] = NucleotideRole.TERMINAL_3P;
221
- else {
222
- fellBack = true;
223
- break;
224
- }
209
+ for (let c = 0; c < chainBounds.length && !fellBack; ++c) {
210
+ const s = chainBounds[c];
211
+ const e = c + 1 < chainBounds.length ? chainBounds[c + 1] : row.length;
212
+ const sliceRoles = buildRolesForChainSlice(row, s, e, monomerLib, polymerType);
213
+ if (!sliceRoles) {
214
+ fellBack = true;
215
+ break;
225
216
  }
226
- else
227
- roles[i] = classes[i];
217
+ for (let i = s; i < e; ++i)
218
+ roles[i] = sliceRoles[i - s];
228
219
  }
229
220
  out[rowI] = fellBack ? undefined : roles;
230
221
  }
231
222
  return out;
232
223
  }
224
+ // Classify the monomers of a single chain slice [start, end) into
225
+ // NucleotideRoles, resolving single-R-group terminal modifiers to
226
+ // TERMINAL_5P / TERMINAL_3P against this chain's own ends. Returns null when
227
+ // the slice cannot be laid out as a linear chain (unknown monomer, or a
228
+ // terminal modifier sitting mid-chain).
229
+ function buildRolesForChainSlice(row, start, end, monomerLib, polymerType) {
230
+ const len = end - start;
231
+ if (len <= 0)
232
+ return [];
233
+ const classes = new Array(len);
234
+ for (let i = 0; i < len; ++i) {
235
+ classes[i] = classifyRnaRole(monomerLib, polymerType, row[start + i].symbol);
236
+ if (classes[i] === null)
237
+ return null;
238
+ }
239
+ const roles = new Array(len);
240
+ for (let i = 0; i < len; ++i) {
241
+ if (classes[i] === 'terminal') {
242
+ // A single-R-group modifier can only cap a chain end. HELM authors
243
+ // sometimes put the "wrong" one at either boundary (e.g. GalNAc with
244
+ // only R1 at the 5' end); getMolGraph swaps the rNodes so the real
245
+ // R lands where the role expects it.
246
+ if (i === 0)
247
+ roles[i] = NucleotideRole.TERMINAL_5P;
248
+ else if (i === len - 1)
249
+ roles[i] = NucleotideRole.TERMINAL_3P;
250
+ else
251
+ return null;
252
+ }
253
+ else
254
+ roles[i] = classes[i];
255
+ }
256
+ return roles;
257
+ }
258
+ // Per-row disjoint-chain start positions (0-based indices into the flat
259
+ // monomer list). Reads the splitter's graphInfo; falls back to [0] for
260
+ // notations or rows without chain info.
261
+ function getChainStartsArray(seqCol, seqHelper) {
262
+ const sh = seqHelper.getSeqHandler(seqCol);
263
+ const out = new Array(seqCol.length);
264
+ for (let rowI = 0; rowI < seqCol.length; ++rowI) {
265
+ const seqSS = sh.getSplitted(rowI);
266
+ const starts = seqSS.graphInfo?.disjointSeqStarts;
267
+ out[rowI] = (starts && starts.length > 0) ? starts.slice() : [0];
268
+ }
269
+ return out;
270
+ }
233
271
  /** Get jagged array of monomer symbols for the dataframe
234
272
  * @param {DG.Column} macroMolCol - Column with macro-molecules
235
273
  * @return {string[]} - Jagged array of monomer symbols for the dataframe */
package/src/monomer-works/to-atomic-level.js.map CHANGED
@@ -1 +1 @@
1
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package/src/monomer-works/types.d.ts CHANGED
@@ -133,6 +133,11 @@ export type SeqToMolfileWorkerData = {
133
133
  * "HELM RNA triples" mode, where each nucleotide contributes 3 entries
134
134
  * sugar/base/phosphate). undefined for legacy bases-only rows. */
135
135
  rolesList?: (NucleotideRole[] | undefined)[];
136
+ /** Per-row start positions of disjoint HELM chains (0-based indices into the
137
+ * flat monomer list). Rows with a single chain carry [0]. When a row has more
138
+ * than one chain, the assembly builds each chain separately and stacks them
139
+ * vertically into a single molfile. */
140
+ chainStartsList?: number[][];
136
141
  monomersDict: MonomerMolGraphMap;
137
142
  alphabet: ALPHABET;
138
143
  polymerType: HELM_POLYMER_TYPE;
package/src/monomer-works/types.d.ts.map CHANGED
@@ -1 +1 @@
1
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package/src/utils/macromolecule/utils.js CHANGED
@@ -76,14 +76,18 @@ export class HelmSplitted extends StringListSeqSplitted {
76
76
  disjointSeqStarts: [],
77
77
  polymerTypes: this.polymerTypes
78
78
  };
79
+ // Start positions of each disjoint sequence part (chain). This is
80
+ // independent of connections: a HELM like RNA1{...}|RNA2{...}$$$$ has two
81
+ // disjoint chains even though it declares no inter-chain connections.
82
+ // Always record the chain boundaries so downstream consumers (multi-chain
83
+ // atomic-level assembly, the '|' chain separator in the cell renderer)
84
+ // can see them.
85
+ let seqStart = 0;
86
+ for (let i = 0; i < this.mListSeparated.length; ++i) {
87
+ graphInfo.disjointSeqStarts.push(seqStart);
88
+ seqStart += this.mListSeparated[i].length;
89
+ }
79
90
  if ((this.connections?.length ?? 0) > 0) {
80
- // parse helm connections
81
- let seqStart = 0;
82
- for (let i = 0; i < this.mListSeparated.length; ++i) {
83
- graphInfo.disjointSeqStarts.push(seqStart);
84
- seqStart += this.mListSeparated[i].length;
85
- }
86
- ;
87
91
  // parse connections like PEPTIDE2,PEPTIDE2,16:R2-1:R1
88
92
  const connectionParts = (this.connections ?? '').split('|').filter((cp) => (cp?.length ?? 0) > 0);
89
93
  const sequenceConSeqIdxRe = /^(PEPTIDE|RNA|BLOB|CHEM)\d{1,2}$/;
package/src/utils/macromolecule/utils.js.map CHANGED
@@ -1 +1 @@
1
- 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