@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.
@@ -1 +1 @@
1
- {"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;AACzF,OAAO,EAAC,UAAU,EAAE,gBAAgB,EAAC,MAAM,qBAAqB,CAAC;AAGjE,OAAO,EAAW,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AAKjE;;;;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,CAmD3B;AAED;;4EAE4E;AAC5E,wBAAgB,wBAAwB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,SAAS,EAAE,UAAU,GAAG,WAAW,EAAE,EAAE,CAuB/G;AAGD;;;;;;;qFAOqF;AACrF,wBAAgB,sBAAsB,CACpC,qBAAqB,EAAE,WAAW,EAAE,EAAE,EAAE,WAAW,EAAE,WAAW,EAAE,QAAQ,EAAE,QAAQ,EACpF,UAAU,EAAE,eAAe,EAAE,WAAW,EAAE,QAAQ,GACjD,kBAAkB,CA8CpB;AA4MD;;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"}
1
+ {"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"}
@@ -6,9 +6,10 @@ import wu from 'wu';
6
6
  import { ALPHABET, NOTATION } from '../utils/macromolecule/consts';
7
7
  import { getFormattedMonomerLib, keepPrecision } from './to-atomic-level-utils';
8
8
  import { seqToMolFileWorker } from './seq-to-molfile';
9
- import { hasMolGraph, setMolGraph } from './types';
9
+ import { hasMolGraph, NucleotideRole, setMolGraph } from './types';
10
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  import { errInfo } from '../utils/err-info';
11
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  import { alphabetToPolymerType } from './utils';
12
+ import { HelmTypes } from '../helm/consts';
12
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  import { monomerWorksConsts as C } from './consts';
13
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  // todo: verify that all functions have return types
14
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  /** Convert Macromolecule column into Molecule column storing molfile V3000 with the help of a monomer library
@@ -24,26 +25,53 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
24
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  }
25
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  let srcCol = seqCol;
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  const seqUh = seqHelper.getSeqHandler(seqCol);
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- // convert 'helm' to 'separator' units
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- if (seqUh.notation !== NOTATION.SEPARATOR && seqUh.notation !== NOTATION.BILN) {
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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, '.');
30
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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;
33
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  let alphabet;
34
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  try {
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- const srcSh = seqHelper.getSeqHandler(srcCol);
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- alphabet = srcSh.alphabet;
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- polymerType = alphabetToPolymerType(alphabet);
43
+ 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) {
40
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  const [errMsg, _errStack] = errInfo(err);
41
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  return { molCol: null, warnings: [errMsg] };
42
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  }
43
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  const monomerSequencesArray = getMonomerSequencesArray(srcCol, seqHelper);
44
- const monomersDict = getMonomersDictFromLib(monomerSequencesArray, polymerType, alphabet, monomerLib, rdKitModule);
61
+ // Per-row roles: only set in HELM RNA/DNA mode where the splitter emits triples.
62
+ const rolesArray = keepHelmTriples ?
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+ buildRolesForHelmRna(monomerSequencesArray) :
64
+ 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;
71
+ }
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+ const monomersDict = getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule);
45
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  const srcColLength = srcCol.length;
46
- const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule);
74
+ const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray);
47
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  if (res.warnings.length > 0.05 * srcColLength)
48
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  grok.shell.warning(`Molfile conversion resulted in ${res.warnings.length} errors`);
49
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  // use chirality engine to fix chirality of linear sequences, i.e. add STEABS
@@ -62,6 +90,72 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
62
90
  }
63
91
  return res;
64
92
  }
93
+ // True iff every row in the column is HELM with a single disjoint
94
+ // sequence whose every monomer carries polymerType=RNA. The check goes
95
+ // through the splitter, not the alphabet, because non-canonical HELM RNA
96
+ // sequences can be mis-detected as ALPHABET.UN.
97
+ function isAllHelmRna(seqCol, seqHelper) {
98
+ const sh = seqHelper.getSeqHandler(seqCol);
99
+ if (sh.notation !== NOTATION.HELM)
100
+ return false;
101
+ let sawAny = false;
102
+ for (let rowI = 0; rowI < seqCol.length; ++rowI) {
103
+ const seqSS = sh.getSplitted(rowI);
104
+ if (seqSS.length === 0)
105
+ continue;
106
+ const gi = seqSS.graphInfo;
107
+ // graphInfo.polymerTypes is per-monomer. If the row has any non-RNA
108
+ // monomer (peptide chain, CHEM, BLOB, ...), bail out.
109
+ const pts = gi?.polymerTypes;
110
+ if (!pts || pts.length !== seqSS.length)
111
+ return false;
112
+ for (const pt of pts)
113
+ if (pt !== "RNA" /* PolymerTypes.RNA */)
114
+ return false;
115
+ sawAny = true;
116
+ }
117
+ return sawAny;
118
+ }
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+ // When we've already confirmed all rows are HELM RNA via `isAllHelmRna`,
120
+ // pick a column-level alphabet for the (rare) bases-only fallback rows.
121
+ // Heuristic: if any sugar position references the deoxyribose symbol `d`,
122
+ // use DNA, otherwise RNA. Modified-only sequences default to RNA.
123
+ function pickRnaAlphabetFromHelm(seqCol, seqHelper) {
124
+ const sh = seqHelper.getSeqHandler(seqCol);
125
+ for (let rowI = 0; rowI < seqCol.length; ++rowI) {
126
+ const seqSS = sh.getSplitted(rowI);
127
+ for (let i = 0; i < seqSS.length; ++i) {
128
+ // Sugars sit at index i % 3 === 0 in the HELM RNA triples layout.
129
+ if (i % 3 !== 0)
130
+ continue;
131
+ const sym = seqSS.getCanonical(i);
132
+ if (sym === C.DEOXYRIBOSE.symbol)
133
+ return ALPHABET.DNA;
134
+ }
135
+ }
136
+ return ALPHABET.RNA;
137
+ }
138
+ // For HELM RNA rows, the splitter emits sugar/base/phosphate triples in
139
+ // that fixed order (per `RNA_HELM_MONOMER_REG`). Tag each entry with its
140
+ // role from the index modulo 3. If a row's length is not a multiple of 3,
141
+ // the splitter left a monomer unsplit (e.g. `r(A)` with no phosphate); we
142
+ // leave roles undefined so that row falls back to bases-only mode.
143
+ function buildRolesForHelmRna(monomerSequencesArray) {
144
+ const out = new Array(monomerSequencesArray.length);
145
+ for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
146
+ const row = monomerSequencesArray[rowI];
147
+ // handle cases where terminal phosphate is missing
148
+ if (row.length === 0 || !(row.length % 3 === 0 || row.length % 3 === 2)) {
149
+ out[rowI] = undefined;
150
+ continue;
151
+ }
152
+ const roles = new Array(row.length);
153
+ for (let i = 0; i < row.length; ++i)
154
+ roles[i] = (i % 3);
155
+ out[rowI] = roles;
156
+ }
157
+ return out;
158
+ }
65
159
  /** Get jagged array of monomer symbols for the dataframe
66
160
  * @param {DG.Column} macroMolCol - Column with macro-molecules
67
161
  * @return {string[]} - Jagged array of monomer symbols for the dataframe */
@@ -87,42 +181,53 @@ export function getMonomerSequencesArray(macroMolCol, seqHelper) {
87
181
  /** Get a mapping of monomer symbols to MolGraph objects. Notice, the
88
182
  * transformation from molfile V2000 to V3000 takes place,
89
183
  * with the help of async function call from Chem (RdKit module)
90
- * @param {string[]} monomerSequencesArray - Jagged array of monomer symbols for the dataframe
91
- * @param {IMonomerLib} monomerLib - Monomer library
184
+ * @param {ISeqMonomer[][]} monomerSequencesArray - Jagged array of monomer symbols for the dataframe
185
+ * @param {Array} rolesArray - Per-row NucleotideRole tags (undefined for legacy bases-only rows)
92
186
  * @param {PolymerType} polymerType - Polymer type
93
187
  * @param {ALPHABET} alphabet - Alphabet
94
- * @return {Map<string, MolGraph>} - Mapping of monomer symbols to MolGraph objects*/
95
- export function getMonomersDictFromLib(monomerSequencesArray, polymerType, alphabet, monomerLib, rdKitModule) {
188
+ * @param {IMonomerLibBase} monomerLib - Monomer library
189
+ * @param {RDModule} rdKitModule - RDKit module
190
+ * @return {MonomerMolGraphMap} - Mapping of monomer symbols to MolGraph objects */
191
+ export function getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule) {
96
192
  // todo: exception - no gaps, no empty string monomers
97
193
  const formattedMonomerLib = getFormattedMonomerLib(monomerLib, polymerType, alphabet);
98
194
  const monomersDict = {};
99
195
  const pointerToBranchAngle = {
100
196
  value: null
101
197
  };
102
- // this must NOT be placed after translating monomer sequences
103
- // because adding branch monomers for nucleobases relies on these data
104
- if (polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */) {
198
+ // Pre-load default sugar/phosphate when ANY row falls back to bases-only
199
+ // mode (FASTA, separator, or HELM RNA rows the splitter could not split).
200
+ // The default monomer adjusters depend on these being present in the dict.
201
+ const anyBasesOnly = polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ &&
202
+ rolesArray.some((r) => r === undefined);
203
+ if (anyBasesOnly) {
105
204
  const symbols = (alphabet === ALPHABET.RNA) ?
106
205
  [C.RIBOSE, C.PHOSPHATE] : [C.DEOXYRIBOSE, C.PHOSPHATE];
107
- for (const sym of symbols)
108
- addMonomerToDict(monomersDict, sym.symbol, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle);
206
+ for (const sym of symbols) {
207
+ addMonomerToDict(monomersDict, sym.symbol, formattedMonomerLib, rdKitModule, polymerType, pointerToBranchAngle, undefined);
208
+ }
109
209
  }
110
210
  for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
111
211
  const monomerSeq = monomerSequencesArray[rowI];
112
- for (const seqMonomer of monomerSeq) {
212
+ const roles = rolesArray[rowI];
213
+ for (let posI = 0; posI < monomerSeq.length; ++posI) {
214
+ const seqMonomer = monomerSeq[posI];
113
215
  const sym = seqMonomer.symbol;
114
216
  if (sym === '')
115
217
  continue; // Skip gap/empty monomer for MSA
218
+ const role = roles ? roles[posI] : undefined;
116
219
  try {
117
- if (polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ && sym.split(/\(|\)/).filter((e) => !!e).length === 3) {
118
- // special case for nucleobases
220
+ if (polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ && role === undefined &&
221
+ 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 {Map<string, MolGraph>} monomersDict - Monomers dictionary
245
+ * @param {MonomerMolGraphMap} monomersDict - Monomers dictionary
141
246
  * @param {string} sym - Monomer symbol
142
- * @param {Map<string, any>} formattedMonomerLib - Formatted monomer library
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
- function addMonomerToDict(monomersDict, sym, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle) {
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<string, any>} formattedMonomerLib - Formatted monomer library
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
- * @return {MolGraph | null} - MolGraph object or null if monomerSymbol is absent in the library*/
166
- function getMolGraph(monomerSymbol, formattedMonomerLib, moduleRdkit, polymerType, pointerToBranchAngle) {
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
- if (monomerSymbol === C.RIBOSE.symbol || monomerSymbol === C.DEOXYRIBOSE.symbol)
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 (monomerSymbol === C.PHOSPHATE.symbol)
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
- if (monomerSymbol === C.RIBOSE.symbol || monomerSymbol === C.DEOXYRIBOSE.symbol) {
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 (monomerSymbol === C.PHOSPHATE.symbol) {
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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@@ -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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@@ -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);
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