npm - @datagrok-libraries/bio - Versions diffs - 6.0.0 → 6.0.2 - Mend

@datagrok-libraries/bio 6.0.0 → 6.0.2

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.

Files changed (27) hide show

package/CHANGELOG.md +5 -0
package/package.json +1 -1
package/src/monomer-works/lib-settings.d.ts.map +1 -1
package/src/monomer-works/lib-settings.js +14 -4
package/src/monomer-works/lib-settings.js.map +1 -1
package/src/monomer-works/monomer-hover.d.ts.map +1 -1
package/src/monomer-works/monomer-hover.js +38 -10
package/src/monomer-works/monomer-hover.js.map +1 -1
package/src/monomer-works/seq-to-molfile-worker.js +3 -2
package/src/monomer-works/seq-to-molfile-worker.js.map +1 -1
package/src/monomer-works/seq-to-molfile.d.ts +1 -1
package/src/monomer-works/seq-to-molfile.d.ts.map +1 -1
package/src/monomer-works/seq-to-molfile.js +2 -2
package/src/monomer-works/seq-to-molfile.js.map +1 -1
package/src/monomer-works/to-atomic-level-utils.d.ts +15 -1
package/src/monomer-works/to-atomic-level-utils.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level-utils.js +179 -1
package/src/monomer-works/to-atomic-level-utils.js.map +1 -1
package/src/monomer-works/to-atomic-level.d.ts +1 -0
package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level.js +70 -32
package/src/monomer-works/to-atomic-level.js.map +1 -1
package/src/monomer-works/types.d.ts +5 -0
package/src/monomer-works/types.d.ts.map +1 -1
package/src/utils/macromolecule/utils.d.ts.map +1 -1
package/src/utils/macromolecule/utils.js +11 -7
package/src/utils/macromolecule/utils.js.map +1 -1

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

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

@@ -11,6 +11,7 @@ import { ISeqMonomer, PolymerType } from '../helm/types';
  * @param {IMonomerLib} monomerLib - Monomer library
  */
 export declare function _toAtomicLevel(df: DG.DataFrame, seqCol: DG.Column<string>, monomerLib: IMonomerLib, seqHelper: ISeqHelper, rdKitModule: RDModule): Promise<ToAtomicLevelRes>;
+export declare function buildRolesForHelmRna(monomerSequencesArray: ISeqMonomer[][], monomerLib: IMonomerLibBase, polymerType: PolymerType, chainStartsArray?: number[][]): (NucleotideRole[] | undefined)[];
 /** Get jagged array of monomer symbols for the dataframe
  * @param {DG.Column} macroMolCol - Column with macro-molecules
  * @return {string[]} - Jagged array of monomer symbols for the dataframe */

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

@@ -59,9 +59,14 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
         return { molCol: null, warnings: [errMsg] };
     }
     const monomerSequencesArray = getMonomerSequencesArray(srcCol, seqHelper);
+    // Per-row disjoint-chain start positions. For HELM with several chains
+    // (e.g. RNA1{...}|RNA2{...}) each row carries multiple starts; every other
+    // notation (and single-chain HELM) carries [0]. Computed from srcCol — the
+    // exact column that seqToMolFileWorker splits — so the indices line up.
+    const chainStartsArray = getChainStartsArray(srcCol, seqHelper);
     // Per-row roles: only set in HELM RNA/DNA mode where the splitter emits triples.
     const rolesArray = keepHelmTriples ?
-        buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) :
+        buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType, chainStartsArray) :
         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).
@@ -72,7 +77,7 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
     }
     const monomersDict = getMonomersDictFromLib(monomerSequencesArray, rolesArray, polymerType, alphabet, monomerLib, rdKitModule);
     const srcColLength = srcCol.length;
-    const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray);
+    const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule, rolesArray, chainStartsArray);
     if (res.warnings.length > 0.05 * srcColLength)
         grok.shell.warning(`Molfile conversion resulted in ${res.warnings.length} errors`);
     // use chirality engine to fix chirality of linear sequences, i.e. add STEABS
@@ -185,7 +190,7 @@ function classifyRnaRole(monomerLib, polymerType, symbol) {
 // 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) {
+export function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType, chainStartsArray) {
     const out = new Array(monomerSequencesArray.length);
     for (let rowI = 0; rowI < monomerSequencesArray.length; ++rowI) {
         const row = monomerSequencesArray[rowI];
@@ -193,43 +198,76 @@ function buildRolesForHelmRna(monomerSequencesArray, monomerLib, polymerType) {
             out[rowI] = undefined;
             continue;
         }
-        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;
-        }
+        // Build roles one chain at a time. Terminal 5'/3' detection is scoped to
+        // each chain's own boundaries — otherwise a chain end that sits in the
+        // middle of the flat multi-chain row would be misread as a mid-chain
+        // modifier and drop the whole row to bases-only mode.
+        const starts = chainStartsArray?.[rowI];
+        const chainBounds = (starts && starts.length > 0) ? starts : [0];
         const roles = new Array(row.length);
         let fellBack = false;
-        for (let i = 0; i < row.length; ++i) {
-            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;
-                }
+        for (let c = 0; c < chainBounds.length && !fellBack; ++c) {
+            const s = chainBounds[c];
+            const e = c + 1 < chainBounds.length ? chainBounds[c + 1] : row.length;
+            const sliceRoles = buildRolesForChainSlice(row, s, e, monomerLib, polymerType);
+            if (!sliceRoles) {
+                fellBack = true;
+                break;
             }
-            else
-                roles[i] = classes[i];
+            for (let i = s; i < e; ++i)
+                roles[i] = sliceRoles[i - s];
         }
         out[rowI] = fellBack ? undefined : roles;
     }
     return out;
 }
+// Classify the monomers of a single chain slice [start, end) into
+// NucleotideRoles, resolving single-R-group terminal modifiers to
+// TERMINAL_5P / TERMINAL_3P against this chain's own ends. Returns null when
+// the slice cannot be laid out as a linear chain (unknown monomer, or a
+// terminal modifier sitting mid-chain).
+function buildRolesForChainSlice(row, start, end, monomerLib, polymerType) {
+    const len = end - start;
+    if (len <= 0)
+        return [];
+    const classes = new Array(len);
+    for (let i = 0; i < len; ++i) {
+        classes[i] = classifyRnaRole(monomerLib, polymerType, row[start + i].symbol);
+        if (classes[i] === null)
+            return null;
+    }
+    const roles = new Array(len);
+    for (let i = 0; i < len; ++i) {
+        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 === len - 1)
+                roles[i] = NucleotideRole.TERMINAL_3P;
+            else
+                return null;
+        }
+        else
+            roles[i] = classes[i];
+    }
+    return roles;
+}
+// Per-row disjoint-chain start positions (0-based indices into the flat
+// monomer list). Reads the splitter's graphInfo; falls back to [0] for
+// notations or rows without chain info.
+function getChainStartsArray(seqCol, seqHelper) {
+    const sh = seqHelper.getSeqHandler(seqCol);
+    const out = new Array(seqCol.length);
+    for (let rowI = 0; rowI < seqCol.length; ++rowI) {
+        const seqSS = sh.getSplitted(rowI);
+        const starts = seqSS.graphInfo?.disjointSeqStarts;
+        out[rowI] = (starts && starts.length > 0) ? starts.slice() : [0];
+    }
+    return out;
+}
 /** Get jagged array of monomer symbols for the dataframe
  * @param {DG.Column} macroMolCol - Column with macro-molecules
  * @return {string[]} - Jagged array of monomer symbols for the dataframe */

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

@@ -133,6 +133,11 @@ export type SeqToMolfileWorkerData = {
      * "HELM RNA triples" mode, where each nucleotide contributes 3 entries
      * sugar/base/phosphate). undefined for legacy bases-only rows. */
     rolesList?: (NucleotideRole[] | undefined)[];
+    /** Per-row start positions of disjoint HELM chains (0-based indices into the
+     * flat monomer list). Rows with a single chain carry [0]. When a row has more
+     * than one chain, the assembly builds each chain separately and stacks them
+     * vertically into a single molfile. */
+    chainStartsList?: number[][];
     monomersDict: MonomerMolGraphMap;
     alphabet: ALPHABET;
     polymerType: HELM_POLYMER_TYPE;

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

	@@ -1 +1 @@
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