npm - @datagrok-libraries/bio - Versions diffs - 5.64.1 → 5.65.0 - Mend

@datagrok-libraries/bio 5.64.1 → 5.65.0

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Files changed (11) hide show

package/package.json +1 -1
package/src/monomer-works/to-atomic-level-utils.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level-utils.js +93 -96
package/src/monomer-works/to-atomic-level-utils.js.map +1 -1
package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level.js +124 -13
package/src/monomer-works/to-atomic-level.js.map +1 -1
package/src/monomer-works/types.d.ts +10 -2
package/src/monomer-works/types.d.ts.map +1 -1
package/src/monomer-works/types.js +9 -1
package/src/monomer-works/types.js.map +1 -1

package/package.json CHANGED Viewed

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.64.1",
+  "version": "5.65.0",
   "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
   "dependencies": {
     "@datagrok-libraries/chem-meta": "^1.2.7",

package/src/monomer-works/to-atomic-level-utils.d.ts.map CHANGED Viewed

	@@ -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;;;;;;;+EAO+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,GACvB,cAAc,CA6HhB;AAsZD;;;GAGG;AACH,wBAAgB,aAAa,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAE/C"}

package/src/monomer-works/to-atomic-level-utils.js CHANGED Viewed

@@ -1,6 +1,6 @@
 /* eslint-disable max-len */
 import { monomerWorksConsts as C } from './consts';
-import { getMolGraph, MolfileWithMap, MonomerMap } from './types';
+import { getMolGraph, MolfileWithMap, MonomerMap, NucleotideRole } from './types';
 import { HELM_CORE_FIELDS, } from '../utils/const';
 import { ALPHABET, GAP_SYMBOL } from '../utils/macromolecule/consts';
 import { helmTypeToPolymerType } from './monomer-works';
@@ -17,11 +17,8 @@ export function getFormattedMonomerLib(monomerLib, polymerType, alphabet) {
         // RNA: all branch monomers (bases) and all backbone monomers (sugars +
         // phosphates, including modified ones). Modifications are looked up by
         // symbol at assembly time, so they MUST be present in the formatted lib.
-        polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ &&
-            (it["monomerType" /* HELM_FIELDS.MONOMER_TYPE */] === "Branch" /* HELM_MONOMER_TYPE.BRANCH */ ||
-                it["monomerType" /* HELM_FIELDS.MONOMER_TYPE */] === "Backbone" /* HELM_MONOMER_TYPE.BACKBONE */) ||
-            polymerType === "PEPTIDE" /* HELM_POLYMER_TYPE.PEPTIDE */ &&
-                it["monomerType" /* HELM_FIELDS.MONOMER_TYPE */] !== "Branch" /* HELM_MONOMER_TYPE.BRANCH */) {
+        polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ || (polymerType === "PEPTIDE" /* HELM_POLYMER_TYPE.PEPTIDE */ &&
+            it["monomerType" /* HELM_FIELDS.MONOMER_TYPE */] !== "Branch" /* HELM_MONOMER_TYPE.BRANCH */)) {
             const monomerObject = {};
             HELM_CORE_FIELDS.forEach((field) => {
                 //@ts-ignore
@@ -45,13 +42,15 @@ export function monomerSeqToMolfile(monomerSeq, monomersDict, alphabet, polymerT
         // throw new Error('monomerSeq is empty');
         return MolfileWithMap.createEmpty();
     }
-    // Triples mode is on only when (a) caller flagged the row with roles, and
-    // (b) the row's length is a positive multiple of 3 (sugar/base/phosphate triples).
-    // in edge cases, terminal phosphate may be missing, so we also allow length % 3 === 2, but only if roles are present to disambiguate the monomers.
+    // Triples mode is on only when the caller flagged the row with roles
+    // (built and validated by `buildRolesForHelmRna` in to-atomic-level.ts).
+    // The roles array carries the per-position semantics — including
+    // TERMINAL_5P / TERMINAL_3P for non-canonical chain ends — so we don't
+    // re-validate the length here.
     const triplesMode = polymerType === "RNA" /* HELM_POLYMER_TYPE.RNA */ && !!roles &&
-        roles.length === monomerSeq.length && (monomerSeq.length % 3 === 0 || monomerSeq.length % 3 === 2);
+        roles.length === monomerSeq.length;
     // define atom and bond counts, taking into account the bond type
-    const { atomCount, bondCount, needsCapping } = getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerType, triplesMode);
+    const { atomCount, bondCount, needsCapping } = getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerType, triplesMode, roles);
     // create arrays to store lines of the resulting molfile
     const molfileAtomBlock = new Array(atomCount);
     const molfileBondBlock = new Array(bondCount);
@@ -92,7 +91,7 @@ export function monomerSeqToMolfile(monomerSeq, monomersDict, alphabet, polymerT
     let nAtoms = 0;
     let lastMonomerCappingAtom = undefined;
     if (triplesMode) {
-        runTriplesAssembly(monomerSeq, monomersDict, molfileAtomBlock, molfileBondBlock, v, LC, monomers, steabsCollection, (a) => { nAtoms += a; }, () => nAtoms);
+        runTriplesAssembly(monomerSeq, roles, monomersDict, molfileAtomBlock, molfileBondBlock, v, LC, monomers, steabsCollection, (a) => { nAtoms += a; }, () => nAtoms);
     }
     else {
         for (v.i = 0; v.i < LC.seqLength; ++v.i) {
@@ -305,8 +304,9 @@ function fillBackboneToBranchBond(branchMonomer, molfileBondBlock, v) {
  * @param {ALPHABET} alphabet - the alphabet of the monomers
  * @param {PolymerType} polymerType - the type of polymer
  * @param {boolean} triplesMode - true when monomerSeq is a flat list of HELM RNA triples
+ * @param {Array} roles - per-position role tags (only meaningful when triplesMode is true)
  * @return {Object} the atom/bond counts plus needsCapping flag */
-function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerType, triplesMode) {
+function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerType, triplesMode, roles) {
     let atomCount = 0;
     let bondCount = 0;
     let monomerCount = 0;
@@ -349,14 +349,19 @@ function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerT
     else if (triplesMode) { // nucleotides — HELM triples (per-position sugar/base/phosphate)
         void lastPhosphateGraph; // kept for symmetry; trailing P is now retained when HELM wrote it
         // Per-monomer-loop already summed sugars + bases + phosphates for every
-        // entry in monomerSeq. Reservation: each backbone (sugar/phosphate)
-        // reserves +1 bond slot for the chain-extending bond, each branch (base)
-        // reserves +1 for its branch bond. Total reservations = monomerCount.
-        //   length === 3N      → trailing P emitted, monomerCount = 3N.
-        //   length === 3N - 1  → trailing P absent, monomerCount = 3N - 1.
-        // Either way, bondCount = sum_bonds + monomerCount.
-        atomCount += 1; // OH cap atom (rides on trailing P or on last sugar's R2)
+        // entry in monomerSeq (terminals included). Reservation: each backbone
+        // emit (sugar / phosphate / terminal) reserves +1 bond slot for the
+        // chain-extending bond, each branch (base) reserves +1 for its branch
+        // bond. Total reservations = monomerCount.
         bondCount += monomerCount;
+        // OH cap atom rides on the 3'-end. Skip it when HELM specified a
+        // 3'-terminal modifier (e.g. GalNAc) that IS the chain end.
+        const has3pTerm = !!roles && roles.length > 0 &&
+            roles[roles.length - 1] === NucleotideRole.TERMINAL_3P;
+        if (has3pTerm)
+            needsCapping = false;
+        else
+            atomCount += 1; // OH cap atom (rides on trailing P or on last sugar's R2)
     }
     else { // nucleotides — bases-only legacy path with default sugar/phosphate
         const sugar = (alphabet === ALPHABET.DNA) ?
@@ -379,60 +384,66 @@ function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerT
     }
     return { atomCount, bondCount, needsCapping };
 }
-/** Triples-mode RNA assembly. Iterate by NUCLEOTIDE; each nucleotide normally
- * contributes 3 entries from monomerSeq in order [sugar, base, phosphate].
- * The LAST nucleotide may omit its trailing phosphate (length === 3N - 1) —
- * in that case HELM specified an unphosphorylated 3'-end and we cap on the
- * last sugar's R2 instead of on a final phosphate.
- *
- * @param {ISeqMonomer[]} monomerSeq - flat sugar/base/[phosphate] entries
- * @param {MonomerMolGraphMap} monomersDict - monomer dictionary
- * @param {string[]} molfileAtomBlock - output atom block buffer
- * @param {string[]} molfileBondBlock - output bond block buffer
- * @param {LoopVariables} v - mutable loop variables
- * @param {LoopConstants} LC - loop constants (seqLength = nucleotide count)
- * @param {MonomerMap} monomers - per-position monomer index map (filled in)
- * @param {number[]} steabsCollection - stereo atoms collected for STEABS block
- * @param {Function} addAtoms - callback to bump per-row atom counter for stereo offsets
- * @param {Function} getAtoms - callback to read current atom counter */
-function runTriplesAssembly(monomerSeq, monomersDict, molfileAtomBlock, molfileBondBlock, v, LC, monomers, steabsCollection, addAtoms, getAtoms) {
-    const N = LC.seqLength;
-    // length === 3N → trailing P present. length === 3N-1 → trailing P absent.
-    const hasTrailingP = monomerSeq.length === 3 * N;
+// Triples-mode RNA assembly. Iterates by NUCLEOTIDE over the row's "core"
+// positions (those tagged SUGAR/BASE/PHOSPHATE), and emits at most one
+// TERMINAL_5P at the head and one TERMINAL_3P at the tail.
+//
+// Layout permutations the function handles:
+//   roles = [SUGAR, BASE, PHOSPHATE, ...]                     // standard RNA
+//   roles = [..., SUGAR, BASE]                                // no trailing P
+//   roles = [TERMINAL_5P, SUGAR, BASE, PHOSPHATE, ...]        // 5' modifier
+//   roles = [..., SUGAR, BASE, TERMINAL_3P]                   // 3' modifier (replaces last P)
+//   roles = [TERMINAL_5P, ..., TERMINAL_3P]                   // both
+//
+// When a TERMINAL_3P is present the OH cap MUST be skipped (the last
+// monomer is the chain end, period); the caller takes responsibility for
+// needsCapping=false in `getResultingAtomBondCounts`.
+function runTriplesAssembly(monomerSeq, roles, monomersDict, molfileAtomBlock, molfileBondBlock, v, LC, monomers, steabsCollection, addAtoms, getAtoms) {
+    const has5pTerm = roles.length > 0 && roles[0] === NucleotideRole.TERMINAL_5P;
+    const has3pTerm = roles.length > 0 && roles[roles.length - 1] === NucleotideRole.TERMINAL_3P;
+    const coreStart = has5pTerm ? 1 : 0;
+    const coreEnd = has3pTerm ? roles.length - 1 : roles.length;
+    const coreLen = coreEnd - coreStart;
+    const N = Math.ceil(coreLen / 3); // nucleotide count in the core
+    // coreLen === 3N → trailing P present.  coreLen === 3N - 1 → no trailing P.
+    const hasTrailingP = coreLen === 3 * N;
+    // Helper: emit one monomer as a backbone unit and record its atom/bond
+    // ranges in the per-row monomer map.
+    const emitBackbone = (sm, mapKey) => {
+        const mG = getMolGraph(monomersDict, { symbol: sm.symbol, polymerType: helmTypeToPolymerType(sm.biotype) });
+        const aFirst = v.nodeShift;
+        const bFirst = v.bondShift;
+        addBackboneMonomerToMolblock(mG, molfileAtomBlock, molfileBondBlock, v);
+        mG.stereoAtoms?.forEach((i) => steabsCollection.push(i + getAtoms()));
+        addAtoms(mG.atoms.x.length);
+        const aList = [];
+        for (let a = aFirst; a < v.nodeShift; ++a)
+            aList.push(a);
+        const bList = [];
+        for (let b = bFirst; b < v.bondShift; ++b)
+            bList.push(b);
+        monomers.set(mapKey, { biotype: sm.biotype, symbol: sm.symbol, atoms: aList, bonds: bList });
+    };
+    // 1. 5'-end terminal modifier (e.g. Chol).
+    if (has5pTerm) {
+        v.i = 0;
+        emitBackbone(monomerSeq[0], 0);
+    }
+    // 2. Core triples loop: each iteration emits [prev-P (if n>=1)] + sugar + base.
     for (let n = 0; n < N; ++n) {
-        v.i = n;
-        const sugarSm = monomerSeq[3 * n];
-        const baseSm = monomerSeq[3 * n + 1];
+        v.i = n + (has5pTerm ? 1 : 0); // keep v.i monotone across emits
+        const sugarSeqIdx = coreStart + 3 * n;
+        const baseSeqIdx = sugarSeqIdx + 1;
+        const sugarSm = monomerSeq[sugarSeqIdx];
+        const baseSm = monomerSeq[baseSeqIdx];
         const sugarG = getMolGraph(monomersDict, { symbol: sugarSm.symbol, polymerType: helmTypeToPolymerType(sugarSm.biotype) });
         const baseG = getMolGraph(monomersDict, { symbol: baseSm.symbol, polymerType: helmTypeToPolymerType(baseSm.biotype) });
-        // The previous nucleotide's trailing phosphate is the linker into THIS
-        // nucleotide's sugar. It always exists for n >= 1 because only the
-        // very LAST nucleotide is permitted to omit its phosphate.
-        const prevPhosG = (n === 0) ? null :
-            getMolGraph(monomersDict, { symbol: monomerSeq[3 * (n - 1) + 2].symbol,
-                polymerType: helmTypeToPolymerType(monomerSeq[3 * (n - 1) + 2].biotype) });
-        // emit prevPhosphate (chain linker), then sugar, then base
-        const seqStartIdx = 3 * n; // for keying the per-row monomer map by HELM splitter index
-        if (prevPhosG) {
-            const prevAtomFirst = v.nodeShift;
-            const prevBondFirst = v.bondShift;
-            addBackboneMonomerToMolblock(prevPhosG, molfileAtomBlock, molfileBondBlock, v);
-            prevPhosG.stereoAtoms?.forEach((i) => steabsCollection.push(i + getAtoms()));
-            addAtoms(prevPhosG.atoms.x.length);
-            // The phosphate "belongs to" nucleotide n-1's HELM index (3*(n-1)+2).
-            const prevPhosKey = 3 * (n - 1) + 2;
-            const aList = [];
-            for (let a = prevAtomFirst; a < v.nodeShift; ++a)
-                aList.push(a);
-            const bList = [];
-            for (let b = prevBondFirst; b < v.bondShift; ++b)
-                bList.push(b);
-            monomers.set(prevPhosKey, {
-                biotype: monomerSeq[prevPhosKey].biotype,
-                symbol: monomerSeq[prevPhosKey].symbol,
-                atoms: aList, bonds: bList,
-            });
+        // Inter-nucleotide phosphate sits at coreStart + 3*(n-1) + 2 for n >= 1.
+        if (n >= 1) {
+            const prevPhosKey = coreStart + 3 * (n - 1) + 2;
+            emitBackbone(monomerSeq[prevPhosKey], prevPhosKey);
         }
+        // Sugar (backbone)
         const sugarAtomFirst = v.nodeShift;
         const sugarBondFirst = v.bondShift;
         addBackboneMonomerToMolblock(sugarG, molfileAtomBlock, molfileBondBlock, v);
@@ -444,10 +455,11 @@ function runTriplesAssembly(monomerSeq, monomersDict, molfileAtomBlock, molfileB
         const sBList = [];
         for (let b = sugarBondFirst; b < v.bondShift; ++b)
             sBList.push(b);
-        monomers.set(seqStartIdx, {
+        monomers.set(sugarSeqIdx, {
             biotype: sugarSm.biotype, symbol: sugarSm.symbol,
             atoms: sAList, bonds: sBList,
         });
+        // Base (branch)
         const baseAtomFirst = v.nodeShift;
         const baseBondFirst = v.bondShift;
         addBranchMonomerToMolblock(baseG, molfileAtomBlock, molfileBondBlock, v);
@@ -459,36 +471,21 @@ function runTriplesAssembly(monomerSeq, monomersDict, molfileAtomBlock, molfileB
         const bBList = [];
         for (let b = baseBondFirst; b < v.bondShift; ++b)
             bBList.push(b);
-        monomers.set(seqStartIdx + 1, {
+        monomers.set(baseSeqIdx, {
             biotype: baseSm.biotype, symbol: baseSm.symbol,
             atoms: bAList, bonds: bBList,
         });
     }
-    // Emit the trailing phosphate (the LAST nucleotide's P) as the final
-    // backbone monomer ONLY if HELM explicitly wrote it. The OH cap then
-    // rides on its free oxygen (3'-phosphate-OH terminus). If HELM omitted
-    // the trailing phosphate, the cap rides on the last sugar's R2 — that
-    // requires no extra emission here, since v.backboneAttachNode already
-    // points at the last sugar's R2 attach.
+    // 3. Trailing phosphate (the LAST nucleotide's P) — only if HELM wrote
+    // one AND there is no 3'-terminal modifier replacing it.
     if (hasTrailingP) {
-        const lastPhosKey = 3 * (N - 1) + 2;
-        const lastPhosSm = monomerSeq[lastPhosKey];
-        const lastPhosG = getMolGraph(monomersDict, { symbol: lastPhosSm.symbol, polymerType: helmTypeToPolymerType(lastPhosSm.biotype) });
-        const trailAtomFirst = v.nodeShift;
-        const trailBondFirst = v.bondShift;
-        addBackboneMonomerToMolblock(lastPhosG, molfileAtomBlock, molfileBondBlock, v);
-        lastPhosG.stereoAtoms?.forEach((i) => steabsCollection.push(i + getAtoms()));
-        addAtoms(lastPhosG.atoms.x.length);
-        const tAList = [];
-        for (let a = trailAtomFirst; a < v.nodeShift; ++a)
-            tAList.push(a);
-        const tBList = [];
-        for (let b = trailBondFirst; b < v.bondShift; ++b)
-            tBList.push(b);
-        monomers.set(lastPhosKey, {
-            biotype: lastPhosSm.biotype, symbol: lastPhosSm.symbol,
-            atoms: tAList, bonds: tBList,
-        });
+        const lastPhosKey = coreStart + 3 * (N - 1) + 2;
+        emitBackbone(monomerSeq[lastPhosKey], lastPhosKey);
+    }
+    // 4. 3'-end terminal modifier (e.g. GalNAc).
+    if (has3pTerm) {
+        v.i = N + (has5pTerm ? 1 : 0);
+        emitBackbone(monomerSeq[roles.length - 1], roles.length - 1);
     }
 }
 /** Keep precision upon floating point operations over atom coordinates

package/src/monomer-works/to-atomic-level-utils.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/src/monomer-works/to-atomic-level.d.ts.map CHANGED Viewed

	@@ -1 +1 @@
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package/src/monomer-works/to-atomic-level.js CHANGED Viewed

@@ -60,7 +60,7 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
     const monomerSequencesArray = getMonomerSequencesArray(srcCol, seqHelper);
     // Per-row roles: only set in HELM RNA/DNA mode where the splitter emits triples.
     const rolesArray = keepHelmTriples ?
-        buildRolesForHelmRna(monomerSequencesArray) :
+        buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) :
         new Array(monomerSequencesArray.length).fill(undefined);
     // In triples mode, override the per-row biotype so it carries NUCLEOTIDE
     // (rather than whatever the seq-handler defaults to for an UN-alphabet column).
@@ -135,23 +135,77 @@ function pickRnaAlphabetFromHelm(seqCol, seqHelper) {
     }
     return ALPHABET.RNA;
 }
+// Returns 'r1-only' if the lib monomer has a single R-group labeled R1
+// (i.e. a 3'-end terminal modifier like GalNAc), 'r2-only' if it has only
+// R2 (a 5'-end terminal modifier like Chol), and null otherwise.
+//
+// IMPORTANT: nucleobases (A/C/G/U/T and their modified forms) are
+// monomerType='Branch' with a single R1, but they are NOT terminal
+// modifiers — they're branch attachments to the sugar's R3. We exclude
+// Branch monomers explicitly so the splitter's i-th-base position keeps
+// its BASE role.
+function classifyTerminal(monomerLib, polymerType, symbol) {
+    const m = monomerLib.getMonomer(polymerType, symbol);
+    if (!m || !m.rgroups || m.rgroups.length !== 1)
+        return null;
+    if (m["monomerType" /* HELM_FIELDS.MONOMER_TYPE */] === "Branch" /* HELM_MONOMER_TYPE.BRANCH */)
+        return null;
+    const lbl = m.rgroups[0].label;
+    if (lbl === 'R1')
+        return 'r1-only';
+    if (lbl === 'R2')
+        return 'r2-only';
+    return null;
+}
 // For HELM RNA rows, the splitter emits sugar/base/phosphate triples in
-// that fixed order (per `RNA_HELM_MONOMER_REG`). Tag each entry with its
-// role from the index modulo 3. If a row's length is not a multiple of 3,
-// the splitter left a monomer unsplit (e.g. `r(A)` with no phosphate); we
-// leave roles undefined so that row falls back to bases-only mode.
-function buildRolesForHelmRna(monomerSequencesArray) {
+// that fixed order (per `RNA_HELM_TRIPLET_MONOMER_REG`). Tag each entry
+// with its role from its index, then promote first / last entries to
+// TERMINAL_5P / TERMINAL_3P when the lib says they are single-R-group
+// terminal modifiers (Chol / GalNAc-style monomers).
+//
+// Validation: after stripping the terminal positions the remaining "core"
+// length must be 0, 3K, or 3K+2 (the no-trailing-P variant). Rows that
+// don't fit fall back to bases-only mode by returning undefined for that
+// row.
+function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
     const out = new Array(monomerSequencesArray.length);
     for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
         const row = monomerSequencesArray[rowI];
-        // handle cases where terminal phosphate is missing
-        if (row.length === 0 || !(row.length % 3 === 0 || row.length % 3 === 2)) {
+        if (row.length === 0) {
+            out[rowI] = undefined;
+            continue;
+        }
+        // Detect terminals at row boundaries. Conventionally the start would
+        // require r2-only (Chol-style) and the end would require r1-only
+        // (GalNAc/Bio-style), but HELM authors sometimes put the "wrong" one
+        // at either end. We accept ANY single-R-group non-Branch monomer at
+        // each boundary; getMolGraph then swaps the rNodes so the real R
+        // ends up where the role expects it.
+        const startTerm = row.length >= 1 &&
+            classifyTerminal(monomerLib, polymerType, row[0].symbol) !== null;
+        // Don't double-count when row.length === 1 and the single monomer
+        // already became a 5'-terminal: it doesn't ALSO get treated as a 3'.
+        const endTerm = row.length >= 1 && !(startTerm && row.length === 1) &&
+            classifyTerminal(monomerLib, polymerType, row[row.length - 1].symbol) !== null;
+        const coreLen = row.length - (startTerm ? 1 : 0) - (endTerm ? 1 : 0);
+        if (coreLen < 0 || !(coreLen % 3 === 0 || coreLen % 3 === 2)) {
             out[rowI] = undefined;
             continue;
         }
         const roles = new Array(row.length);
-        for (let i = 0; i < row.length; ++i)
-            roles[i] = (i % 3);
+        let coreI = 0;
+        for (let i = 0; i < row.length; ++i) {
+            if (i === 0 && startTerm) {
+                roles[i] = NucleotideRole.TERMINAL_5P;
+                continue;
+            }
+            if (i === row.length - 1 && endTerm) {
+                roles[i] = NucleotideRole.TERMINAL_3P;
+                continue;
+            }
+            roles[i] = (coreI % 3);
+            coreI++;
+        }
         out[rowI] = roles;
     }
     return out;
@@ -296,7 +350,31 @@ function getMolGraph(monomerSymbol, formattedMonomerLib, moduleRdkit, polymerTyp
                 (role === undefined && (monomerSymbol === C.RIBOSE.symbol || monomerSymbol === C.DEOXYRIBOSE.symbol));
             const isPhosphate = role === NucleotideRole.PHOSPHATE ||
                 (role === undefined && monomerSymbol === C.PHOSPHATE.symbol);
-            if (isSugar)
+            const isTerminal = role === NucleotideRole.TERMINAL_5P || role === NucleotideRole.TERMINAL_3P;
+            if (isTerminal) {
+                // Terminal monomers have ONE real R-group from the lib; the other
+                // is a pseudo synthesized by getMonomerMetadata and points at a
+                // real atom of the monomer body. The TERMINAL_5P/TERMINAL_3P
+                // logic in setShiftsAndTerminalNodes assumes:
+                //   TERMINAL_5P → real R is at rNodes[1] (chain-extending right).
+                //   TERMINAL_3P → real R is at rNodes[0] (chain-incoming left).
+                // When HELM places a single-R monomer at the "wrong" boundary
+                // (e.g. Bio/GalNAc with only R1 at row[0], or Chol with only R2
+                // at row[last]), the real R sits at the OTHER index. Swap the
+                // rNodes / terminalNodes pair so the existing role logic works.
+                const realRLabel = libObject["rgroups" /* HELM_FIELDS.RGROUPS */]?.[0]?.label;
+                const realRIdx = realRLabel === 'R1' ? 0 : (realRLabel === 'R2' ? 1 : -1);
+                const expectedRealRIdx = role === NucleotideRole.TERMINAL_5P ? 1 : 0;
+                if (realRIdx !== -1 && realRIdx !== expectedRealRIdx) {
+                    [monomerGraph.meta.rNodes[0], monomerGraph.meta.rNodes[1]] =
+                        [monomerGraph.meta.rNodes[1], monomerGraph.meta.rNodes[0]];
+                    [monomerGraph.meta.terminalNodes[0], monomerGraph.meta.terminalNodes[1]] =
+                        [monomerGraph.meta.terminalNodes[1], monomerGraph.meta.terminalNodes[0]];
+                }
+                // Peptide-style adjustment correctly orients a 2-R monomer.
+                adjustPeptideMonomerGraph(monomerGraph);
+            }
+            else if (isSugar)
                 adjustSugarMonomerGraph(monomerGraph, pointerToBranchAngle);
             else if (isPhosphate)
                 adjustPhosphateMonomerGraph(monomerGraph);
@@ -333,6 +411,26 @@ function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol, rol
         if (removedR2Atom?.removedAtom)
             monomerGraph.terminalR2Atom = removedR2Atom.removedAtom; // store the removed R2 Atom type, if any
     }
+    else if (role === NucleotideRole.TERMINAL_5P) {
+        // 5'-end terminal modifier (e.g. Chol): R2 is the REAL R-group (chain
+        // attach point); R1 is a pseudo synthesized by getMonomerMetadata that
+        // points at a real atom of the monomer — DO NOT remove it. Remove the
+        // R2 placeholder so the chain bond can attach at terminalNodes[1].
+        setShifts(monomerGraph, polymerType);
+        removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[1]);
+    }
+    else if (role === NucleotideRole.TERMINAL_3P) {
+        // 3'-end terminal modifier (e.g. GalNAc): R1 is the REAL R-group
+        // placeholder. After substituteCapGroups it carries the cap atom type
+        // (e.g. 'O' from "OH" or 'H' from "H") — that atom represents the
+        // FREE-form residue at this position and MUST be removed when the
+        // monomer is in a chain (otherwise we leave a stray OH/H bonded to the
+        // chain-attach carbon). After removal, terminalNodes[0] still points
+        // at the correct neighbor (the chain-attach atom).
+        // R2 is the PSEUDO synthesized by getMonomerMetadata; it points at a
+        // real atom of the monomer — DO NOT remove it.
+        removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[0]);
+    }
     else { // nucleotides
         // Prefer explicit role (HELM RNA triples mode); fall back to symbol
         // matching against canonical r/d/p for the legacy bases-only path.
@@ -355,8 +453,21 @@ function setShiftsAndTerminalNodes(polymerType, monomerGraph, monomerSymbol, rol
             removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[2]);
         }
         else if (isPhosphate) {
-            monomerGraph.meta.terminalNodes[0] = monomerGraph.meta.rNodes[0];
-            shiftCoordinates(monomerGraph, -monomerGraph.atoms.x[monomerGraph.meta.terminalNodes[0] - 1], -monomerGraph.atoms.y[monomerGraph.meta.terminalNodes[0] - 1]);
+            // Phosphate flow assumes the chain bond comes IN at the substituted
+            // R1 atom (e.g. canonical p has R1 cap "OH" → atom is O, the bridging
+            // oxygen). Some phosphate variants (sp, en, ...) have R1 cap "H" —
+            // their R1 placeholder substitutes to H and gets removed by
+            // removeHydrogen. In that case the chain attaches DIRECTLY to the
+            // atom previously bonded to R1 (typically the central P), and we
+            // must keep terminalNodes[0] pointing at THAT atom (its original
+            // setTerminalNodes value), not at the soon-to-disappear H.
+            const r1Idx = monomerGraph.meta.rNodes[0] - 1;
+            const r1AtomType = monomerGraph.atoms.atomTypes[r1Idx];
+            const r1IsH = r1AtomType?.toUpperCase() === C.HYDROGEN;
+            if (!r1IsH) {
+                monomerGraph.meta.terminalNodes[0] = monomerGraph.meta.rNodes[0];
+                shiftCoordinates(monomerGraph, -monomerGraph.atoms.x[monomerGraph.meta.terminalNodes[0] - 1], -monomerGraph.atoms.y[monomerGraph.meta.terminalNodes[0] - 1]);
+            }
             setShifts(monomerGraph, polymerType);
             removeNodeAndBonds(monomerGraph, monomerGraph.meta.rNodes[1]);
         }

package/src/monomer-works/to-atomic-level.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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package/src/monomer-works/types.d.ts CHANGED Viewed

@@ -96,11 +96,19 @@ export type LoopConstants = {
 export type NumberWrapper = {
     value: number | null;
 };
-/** Role of an entry in a HELM RNA splitted sequence (sugar, base, phosphate). */
+/** Role of an entry in a HELM RNA splitted sequence.
+ * SUGAR/BASE/PHOSPHATE are the standard triple positions.
+ * TERMINAL_5P marks a 5'-end terminal modifier (e.g. Chol) — a monomer
+ * with R2 only that takes the place of the leading sugar.
+ * TERMINAL_3P marks a 3'-end terminal modifier (e.g. GalNAc) — a monomer
+ * with R1 only that takes the place of the trailing phosphate. The OH cap
+ * MUST be omitted when a TERMINAL_3P is present. */
 export declare enum NucleotideRole {
     SUGAR = 0,
     BASE = 1,
-    PHOSPHATE = 2
+    PHOSPHATE = 2,
+    TERMINAL_5P = 3,
+    TERMINAL_3P = 4
 }
 export type MonomerMapValue = {
     biotype: HelmType;

package/src/monomer-works/types.d.ts.map CHANGED Viewed

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package/src/monomer-works/types.js CHANGED Viewed

@@ -10,12 +10,20 @@ export function setMolGraph(dict, libKey, value) {
         pt = dict[libKey.polymerType] = {};
     pt[libKey.symbol] = value;
 }
-/** Role of an entry in a HELM RNA splitted sequence (sugar, base, phosphate). */
+/** Role of an entry in a HELM RNA splitted sequence.
+ * SUGAR/BASE/PHOSPHATE are the standard triple positions.
+ * TERMINAL_5P marks a 5'-end terminal modifier (e.g. Chol) — a monomer
+ * with R2 only that takes the place of the leading sugar.
+ * TERMINAL_3P marks a 3'-end terminal modifier (e.g. GalNAc) — a monomer
+ * with R1 only that takes the place of the trailing phosphate. The OH cap
+ * MUST be omitted when a TERMINAL_3P is present. */
 export var NucleotideRole;
 (function (NucleotideRole) {
     NucleotideRole[NucleotideRole["SUGAR"] = 0] = "SUGAR";
     NucleotideRole[NucleotideRole["BASE"] = 1] = "BASE";
     NucleotideRole[NucleotideRole["PHOSPHATE"] = 2] = "PHOSPHATE";
+    NucleotideRole[NucleotideRole["TERMINAL_5P"] = 3] = "TERMINAL_5P";
+    NucleotideRole[NucleotideRole["TERMINAL_3P"] = 4] = "TERMINAL_3P";
 })(NucleotideRole || (NucleotideRole = {}));
 export class MonomerMap extends Map {
     constructor(entries) {

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