npm - @datagrok-libraries/bio - Versions diffs - 5.29.3 → 5.29.5 - Mend

@datagrok-libraries/bio 5.29.3 → 5.29.5

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 (8) hide show

package/package.json +1 -1
package/src/monomer-works/to-atomic-level.d.ts +1 -1
package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
package/src/monomer-works/to-atomic-level.js +5 -6
package/src/monomer-works/to-atomic-level.js.map +1 -1
package/src/trees/tree-helper.d.ts.map +1 -1
package/src/trees/tree-helper.js +3 -2
package/src/trees/tree-helper.js.map +1 -1

package/package.json CHANGED Viewed

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.29.3",
+  "version": "5.29.5",
   "description": "",
   "dependencies": {
     "@datagrok-libraries/gridext": "^1.3.22",

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

@@ -1,7 +1,7 @@
 import * as DG from 'datagrok-api/dg';
 import { Monomer } from '../types';
 /** Convert Macromolecule column into Molecule column storing molfile V3000 with the help of a monomer library  */
-export declare function _toAtomicLevel(df: DG.DataFrame, macroMolCol: DG.Column<string>, monomersLibList: any[]): Promise<void>;
+export declare function _toAtomicLevel(df: DG.DataFrame, macroMolCol: DG.Column<string>, monomersLibList: any[]): Promise<DG.Column | null>;
 /** Parse element symbols for R-groups from the HELM monomer library R-groups
  * field  */
 export declare function parseCapGroups(rGroupObjList: any[]): string[];

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

	@@ -1 +1 @@
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1	+ {"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AAsHjC,kHAAkH;AAClH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,eAAe,EAAE,GAAG,EAAE,GACvE,OAAO,CAAC,EAAE,CAAC,MAAM,GAAG,IAAI,CAAC,CA8D3B;AAuQD;YACY;AACZ,wBAAgB,cAAc,CAAC,aAAa,EAAE,GAAG,EAAE,GAAG,MAAM,EAAE,CAe7D;AA+/BD,wBAAsB,2BAA2B,CAAC,eAAe,EAAE,GAAG,EAAE,GAAG,OAAO,CAAC,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,GAAG,SAAS,CAAC,CA6BlH;AAED,oFAAoF;AACpF,wBAAgB,iBAAiB,CAAC,OAAO,EAAE,OAAO,GAAG,MAAM,CAmB1D;AAID;;;;;GAKG;AACH,wBAAgB,mBAAmB,CACjC,UAAU,EAAE,MAAM,EAAE,EAAE,oDAAoD;AAC1E,qBAAqB,EAAE;IAAE,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAA;CAAE,GAClD,MAAM,GAAG,IAAI,CAkBf"}

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

@@ -48,12 +48,12 @@ export function _toAtomicLevel(df, macroMolCol, monomersLibList) {
         // todo: remove this from the library
         if (DG.Func.find({ package: 'Chem', name: 'getRdKitModule' }).length === 0) {
             grok.shell.warning('Transformation to atomic level requires package "Chem" installed.');
-            return;
+            return null;
         }
         if (macroMolCol.semType !== DG.SEMTYPE.MACROMOLECULE) {
             grok.shell.warning(`Only the ${DG.SEMTYPE.MACROMOLECULE} columns can be converted to atomic
       level, the chosen column has semType ${macroMolCol.semType}`);
-            return;
+            return null;
         }
         // convert 'helm' to 'separator' units
         if (macroMolCol.getTag(DG.TAGS.UNITS) === "helm" /* NOTATION.HELM */) {
@@ -73,7 +73,7 @@ export function _toAtomicLevel(df, macroMolCol, monomersLibList) {
         }
         else {
             grok.shell.warning(`Unexpected column's '${macroMolCol.name}' alphabet '${alphabet}'.`);
-            return;
+            return null;
         }
         // work in standard mode, where, as in HELMCoreLibrary:
         // - monomers with polymerType 'PEPTIDE' have monomer type 'backbone'
@@ -95,8 +95,7 @@ export function _toAtomicLevel(df, macroMolCol, monomersLibList) {
         const newCol = DG.Column.fromStrings(newColName, reconstructed);
         newCol.semType = DG.SEMTYPE.MOLECULE;
         newCol.setTag(DG.TAGS.UNITS, DG.UNITS.Molecule.MOLBLOCK);
-        df.columns.add(newCol, true);
-        yield grok.data.detectSemanticTypes(df);
+        return newCol;
     });
 }
 /** Get a mapping of peptide symbols to HELM monomer library
@@ -134,7 +133,7 @@ function getMonomerSequencesArray(macroMolCol) {
     for (let row = 0; row < columnLength; ++row) {
         const macroMolecule = macroMolCol.get(row);
         // todo: handle the exception case when macroMolecule is null
-        result[row] = macroMolecule ? splitterFunc(macroMolecule) : [];
+        result[row] = macroMolecule ? splitterFunc(macroMolecule).filter((monomerCode) => monomerCode !== '') : [];
     }
     return result;
 }

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

	@@ -1 +1 @@
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package/src/trees/tree-helper.d.ts.map CHANGED Viewed

	@@ -1 +1 @@
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package/src/trees/tree-helper.js CHANGED Viewed

@@ -10,9 +10,10 @@ var __awaiter = (this && this.__awaiter) || function (thisArg, _arguments, P, ge
 import * as DG from 'datagrok-api/dg';
 export function getTreeHelper() {
     return __awaiter(this, void 0, void 0, function* () {
-        const funcList = DG.Func.find({ package: 'Dendrogram', name: 'getTreeHelper' });
+        const treeHelperPackageName = 'Dendrogram';
+        const funcList = DG.Func.find({ package: treeHelperPackageName, name: 'getTreeHelper' });
         if (funcList.length === 0)
-            throw new Error('Package "PhyloTreeViewer"" must be installed for TreeHelper.');
+            throw new Error(`Package "${treeHelperPackageName}" must be installed for TreeHelper.`);
         const res = (yield funcList[0].prepare().call()).getOutputParamValue();
         return res;
     });

package/src/trees/tree-helper.js.map CHANGED Viewed

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