npm - @datagrok-libraries/bio - Versions diffs - 5.65.2 → 5.65.4 - Mend

@datagrok-libraries/bio 5.65.2 → 5.65.4

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Files changed (7) 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 +47 -91
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 +75 -56
package/src/monomer-works/to-atomic-level.js.map +1 -1

package/package.json CHANGED Viewed

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.65.2",
+  "version": "5.65.4",
   "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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package/src/monomer-works/to-atomic-level-utils.js CHANGED Viewed

@@ -358,8 +358,19 @@ function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerT
         // 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)
+        if (has3pTerm) {
             needsCapping = false;
+            // Mirror the peptide branch (which does both atomCount-- and bondCount--
+            // when it skips the terminal cap). `bondCount += monomerCount` above
+            // reserves one chain-extending slot per monomer; the LAST monomer's slot
+            // is normally filled by the terminal OH cap bond. With a 3'-terminal
+            // modifier there is no cap, so that last reserved slot stays empty —
+            // leaving the declared bond count one higher than the emitted bond
+            // lines. Drop it so the V3000 COUNTS line matches the bond block exactly
+            // (otherwise the pre-OCL molfile is malformed and only survives because
+            // the OCL chirality pass re-derives the counts).
+            bondCount -= 1;
+        }
         else
             atomCount += 1; // OH cap atom (rides on trailing P or on last sugar's R2)
     }
@@ -384,37 +395,45 @@ function getResultingAtomBondCounts(monomerSeq, monomersDict, alphabet, polymerT
     }
     return { atomCount, bondCount, needsCapping };
 }
-// 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
+// Role-driven RNA assembly. Walks the monomers in chain order and emits
+// each one according to its NucleotideRole (assigned by `buildRolesForHelmRna`
+// from the library, not from a fixed triple index):
+//   - BASE                                  → branch monomer, attached to the
+//                                             branch point of the sugar most
+//                                             recently emitted.
+//   - SUGAR / PHOSPHATE / TERMINAL_5P / 3P  → backbone monomer, chained to the
+//                                             previous backbone unit.
 //
-// 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`.
+// Because the role comes from chemistry, this transparently handles every
+// backbone layout — standard [sugar, base, phosphate] triples, a 5'-leading
+// phosphate, several phosphates / linkers in a row, a linker dropped in the
+// middle of the chain, missing trailing phosphate, and 5'/3' terminal
+// modifiers — without any index arithmetic. The first backbone monomer
+// naturally has no incoming chain bond (v.backboneAttachNode starts at 0),
+// and the trailing OH cap is added by the caller via needsCapping (skipped
+// when a TERMINAL_3P ends the chain).
 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) => {
+    void LC; // assembly is driven by per-monomer roles, not by LC.seqLength
+    for (let i = 0; i < monomerSeq.length; ++i) {
+        const sm = monomerSeq[i];
+        if (sm.symbol === GAP_SYMBOL)
+            continue;
+        const role = roles[i];
         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()));
+        v.i = i; // keep loop counter monotone (unused by nucleotide geometry)
+        if (role === NucleotideRole.BASE)
+            // Branch: attaches to v.branchAttachNode, set when the preceding sugar
+            // was emitted. Does not advance the backbone, so the next backbone unit
+            // still chains from that sugar's 3' side.
+            addBranchMonomerToMolblock(mG, molfileAtomBlock, molfileBondBlock, v);
+        else
+            // Backbone: sugar / phosphate / linker / terminal modifier. Chains from
+            // the previous backbone unit (none for the very first one) and, for a
+            // sugar, sets up the branch attach point for the next base.
+            addBackboneMonomerToMolblock(mG, molfileAtomBlock, molfileBondBlock, v);
+        mG.stereoAtoms?.forEach((s) => steabsCollection.push(s + getAtoms()));
         addAtoms(mG.atoms.x.length);
         const aList = [];
         for (let a = aFirst; a < v.nodeShift; ++a)
@@ -422,70 +441,7 @@ function runTriplesAssembly(monomerSeq, roles, monomersDict, molfileAtomBlock, m
         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 + (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) });
-        // 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);
-        sugarG.stereoAtoms?.forEach((i) => steabsCollection.push(i + getAtoms()));
-        addAtoms(sugarG.atoms.x.length);
-        const sAList = [];
-        for (let a = sugarAtomFirst; a < v.nodeShift; ++a)
-            sAList.push(a);
-        const sBList = [];
-        for (let b = sugarBondFirst; b < v.bondShift; ++b)
-            sBList.push(b);
-        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);
-        baseG.stereoAtoms?.forEach((i) => steabsCollection.push(i + getAtoms()));
-        addAtoms(baseG.atoms.x.length);
-        const bAList = [];
-        for (let a = baseAtomFirst; a < v.nodeShift; ++a)
-            bAList.push(a);
-        const bBList = [];
-        for (let b = baseBondFirst; b < v.bondShift; ++b)
-            bBList.push(b);
-        monomers.set(baseSeqIdx, {
-            biotype: baseSm.biotype, symbol: baseSm.symbol,
-            atoms: bAList, bonds: bBList,
-        });
-    }
-    // 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 = 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);
+        monomers.set(i, { biotype: sm.biotype, symbol: sm.symbol, atoms: aList, bonds: bList });
     }
 }
 /** Keep precision upon floating point operations over atom coordinates

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

@@ -125,48 +125,65 @@ function pickRnaAlphabetFromHelm(seqCol, seqHelper) {
     for (let rowI = 0; rowI < seqCol.length; ++rowI) {
         const seqSS = sh.getSplitted(rowI);
         for (let i = 0; i < seqSS.length; ++i) {
-            // Sugars sit at index i % 3 === 0 in the HELM RNA triples layout.
-            if (i % 3 !== 0)
-                continue;
-            const sym = seqSS.getCanonical(i);
-            if (sym === C.DEOXYRIBOSE.symbol)
+            // Any deoxyribose sugar anywhere in the column → DNA. Don't rely on a
+            // fixed triple index (i % 3 === 0): a leading phosphate, repeated
+            // phosphates, or mid-chain linkers shift every monomer position, so the
+            // sugar is no longer guaranteed to sit at index 0 modulo 3.
+            if (seqSS.getCanonical(i) === C.DEOXYRIBOSE.symbol)
                 return ALPHABET.DNA;
         }
     }
     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.
+// Classify a HELM RNA monomer by its library properties (monomer type +
+// R-groups), NOT by its position in the sequence:
+//   - Branch monomers (A/C/G/U/T and modified bases) → BASE. They carry a
+//     single R1 that attaches to the preceding sugar's R3 branch point.
+//   - Backbone monomers carrying a branch R-group (R3) → SUGAR (ribose,
+//     deoxyribose, and modified sugars such as fl2r / lna / m all expose
+//     R1/R2/R3).
+//   - Backbone monomers with two chain-extending R-groups and no branch →
+//     PHOSPHATE / linker (p, sp, Rsp, …). This is what makes a leading
+//     phosphate, several phosphates in a row, or a linker in the middle of
+//     the chain just work: each is recognised as a chain-extending unit,
+//     never mistaken for a sugar.
+//   - Single-R-group non-Branch monomers (Chol / GalNAc / Bio, which the
+//     library marks monomerType='Undefined') → 'terminal' chain-end
+//     modifiers. The caller decides 5' vs 3' from the boundary.
+//   - Unknown symbol (absent from lib) → null.
 //
-// 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) {
+// Returning roles from chemistry instead of index removes the rigid
+// "[sugar, base, phosphate] repeated" assumption that produced NaN
+// coordinates whenever a phosphate did not sit where the triple index
+// expected it.
+function classifyRnaRole(monomerLib, polymerType, symbol) {
     const m = monomerLib.getMonomer(polymerType, symbol);
-    if (!m || !m.rgroups || m.rgroups.length !== 1)
+    if (!m)
         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;
+        return NucleotideRole.BASE;
+    const rgroups = m.rgroups ?? [];
+    // A chain-end modifier exposes exactly one attachment point.
+    if (rgroups.length <= 1)
+        return 'terminal';
+    // A sugar exposes a branch attachment (R3) for the nucleobase; a
+    // phosphate / linker only has chain-extending R-groups.
+    const hasBranchR = rgroups.some((rg) => rg.label === 'R3') || rgroups.length >= 3;
+    return hasBranchR ? NucleotideRole.SUGAR : NucleotideRole.PHOSPHATE;
 }
-// For HELM RNA rows, the splitter emits sugar/base/phosphate triples in
-// 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).
+// Assign a NucleotideRole to every monomer of every HELM RNA row by
+// classifying each monomer from the library (see `classifyRnaRole`), then
+// resolving single-R-group terminal modifiers to TERMINAL_5P / TERMINAL_3P
+// based on the boundary they sit at.
+//
+// This is intentionally position-agnostic for the backbone: sugars, bases
+// and phosphates are tagged by what they ARE, so an arbitrary number of
+// phosphates / linkers may appear at the 5' end, between nucleotides, or
+// anywhere else, and still be assembled as a connected chain.
 //
-// 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.
+// A row falls back to bases-only mode (undefined) only when it cannot be
+// laid out as a linear chain: an unknown monomer, or a single-R-group
+// terminal modifier appearing mid-chain (it has nothing to extend to).
 function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
     const out = new Array(monomerSequencesArray.length);
     for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
@@ -175,38 +192,40 @@ function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
             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)) {
+        const classes = new Array(row.length);
+        let classifiable = true;
+        for (let i = 0; i < row.length; ++i) {
+            classes[i] = classifyRnaRole(monomerLib, polymerType, row[i].symbol);
+            if (classes[i] === null) {
+                classifiable = false;
+                break;
+            }
+        }
+        if (!classifiable) {
             out[rowI] = undefined;
             continue;
         }
         const roles = new Array(row.length);
-        let coreI = 0;
+        let fellBack = false;
         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;
+            if (classes[i] === 'terminal') {
+                // A single-R-group modifier can only cap a chain end. HELM authors
+                // sometimes put the "wrong" one at either boundary (e.g. GalNAc with
+                // only R1 at the 5' end); getMolGraph swaps the rNodes so the real
+                // R lands where the role expects it.
+                if (i === 0)
+                    roles[i] = NucleotideRole.TERMINAL_5P;
+                else if (i === row.length - 1)
+                    roles[i] = NucleotideRole.TERMINAL_3P;
+                else {
+                    fellBack = true;
+                    break;
+                }
             }
-            roles[i] = (coreI % 3);
-            coreI++;
+            else
+                roles[i] = classes[i];
         }
-        out[rowI] = roles;
+        out[rowI] = fellBack ? undefined : roles;
     }
     return out;
 }

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

	@@ -1 +1 @@
1	- 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