npm - @datagrok-libraries/bio - Versions diffs - 5.54.0 → 5.54.2 - Mend

@datagrok-libraries/bio 5.54.0 → 5.54.2

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 (7) hide show

package/CHANGELOG.md +4 -0
package/package.json +2 -2
package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level.js +27 -0
package/src/monomer-works/to-atomic-level.js.map +1 -1
package/src/utils/macromolecule/utils.js +4 -4
package/src/utils/macromolecule/utils.js.map +1 -1

package/CHANGELOG.md CHANGED Viewed

@@ -1,5 +1,9 @@
 # bio changelog
+## 5.54.1 (2025-06-25)
+* To Atomic Level: Handling of terminal monomers with 1 R group, wrongly configured r-groups, and incorrect notations.
 ## 5.53.3 (2025-06-02)
 * MSA header tracks

package/package.json CHANGED Viewed

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.54.0",
+  "version": "5.54.2",
   "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
   "dependencies": {
     "@datagrok-libraries/chem-meta": "^1.2.7",
@@ -36,7 +36,7 @@
     "@types/wu": "^2.1.44",
     "@typescript-eslint/eslint-plugin": "^8.8.1",
     "@typescript-eslint/parser": "^8.8.1",
-    "datagrok-tools": "4.14.9",
+    "datagrok-tools": "^4.14.20",
     "eslint": "8.57.1",
     "eslint-config-google": "^0.14.0",
     "eslint-plugin-deprecation": "^3.0.0",

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

@@ -1,3 +1,4 @@
+/* eslint-disable max-len */
 /* Do not change these import lines to match external modules in webpack configuration */
 import * as grok from 'datagrok-api/grok';
 import * as DG from 'datagrok-api/dg';
@@ -242,6 +243,32 @@ function getMonomerMetadata(atoms, bonds, capGroups, capGroupIdxMap) {
         terminalNodes: [],
         rNodes: [],
     };
+    // R1 and R2 are required, but we might have cases where one of those is absent,
+    // e.g. in starting monomers or ending monomers. in those cases,
+    // mark the missing r-node as the furthest atom from non-missing one
+    if (capGroups && capGroupIdxMap && [1, 2].some((i) => !Array.from(capGroupIdxMap.values()).find((j) => j == i))) {
+        const missingRGroup = [1, 2].find((i) => !Array.from(capGroupIdxMap.values()).find((j) => j == i));
+        const existingRgroup = [1, 2].find((i) => Array.from(capGroupIdxMap.values()).find((j) => j == i));
+        const existingRgroupIdx = Array.from(capGroupIdxMap.keys()).find((i) => capGroupIdxMap.get(i) === existingRgroup) - 1; // -1 because molfile indexing starts from 1
+        const existingRgroupX = atoms.x[existingRgroupIdx];
+        const existingRgroupY = atoms.y[existingRgroupIdx];
+        const furthestAtomIdx = atoms.x.reduce((furthestIdx, x, idx) => {
+            if (idx === existingRgroupIdx)
+                return furthestIdx; // skip existing r-group
+            const y = atoms.y[idx];
+            const dist = Math.sqrt((x - existingRgroupX) ** 2 + (y - existingRgroupY) ** 2);
+            return dist > Math.sqrt((atoms.x[furthestIdx] - existingRgroupX) ** 2 +
+                (atoms.y[furthestIdx] - existingRgroupY) ** 2) ? idx : furthestIdx;
+        }, 0);
+        capGroupIdxMap.set(furthestAtomIdx + 1, missingRGroup); // +1 because molfile indexing starts from 1
+        // finaly splice the capGroups array in correct place
+        if (missingRGroup === 1)
+            capGroups.unshift(atoms.atomTypes[furthestAtomIdx]); // add to the beginning
+        else if (missingRGroup === 2)
+            capGroups.splice(1, 0, atoms.atomTypes[furthestAtomIdx]); // add to the second position
+        else
+            throw new Error(`Unexpected missing R-group: ${missingRGroup}`);
+    }
     substituteCapGroups(atoms, capGroups, capGroupIdxMap);
     setRNodes(capGroupIdxMap, meta);
     setTerminalNodes(bonds, meta);

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

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package/src/utils/macromolecule/utils.js CHANGED Viewed

@@ -27,15 +27,15 @@ export class StringListSeqSplitted {
         return this.mList[posIdx];
     }
     getCanonicalRegion(start, end) {
-        const actStart = Math.max(0, start);
-        const actEnd = Math.min(this.length, end);
+        const actStart = Math.min(Math.max(0, start), this.length);
+        const actEnd = Math.max(Math.min(this.length, end), 0);
         const len = actEnd - actStart;
         const gap = this.gapOriginalMonomer;
         return new Array(len).fill(null).map((_, i) => { const om = this.mList[i + actStart]; return om === gap ? GAP_SYMBOL : om; });
     }
     getOriginalRegion(start, end) {
-        const actStart = Math.max(0, start);
-        const actEnd = Math.min(this.length, end);
+        const actStart = Math.min(Math.max(0, start), this.length);
+        const actEnd = Math.max(Math.min(this.length, end), 0);
         const len = actEnd - actStart;
         return new Array(len).fill(null).map((_, i) => this.mList[i + actStart]);
     }

package/src/utils/macromolecule/utils.js.map CHANGED Viewed

	@@ -1 +1 @@
1	- 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