@datagrok-libraries/bio 5.54.5 → 5.54.6

package/package.json

@@ -8,7 +8,7 @@
     "access": "public"
   },
   "friendlyName": "Datagrok bio library",
-  "version": "5.54.5",
+  "version": "5.54.6",
   "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
   "dependencies": {
     "@datagrok-libraries/chem-meta": "^1.2.7",

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

@@ -1 +1 @@
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+{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAGA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAAC,QAAQ,EAAC,MAAM,6CAA6C,CAAC;AAGrE,OAAO,EAAC,QAAQ,EAAW,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAC,WAAW,EAAE,eAAe,EAAE,OAAO,EAAC,MAAM,UAAU,CAAC;AAG/D,OAAO,EAAQ,KAAK,EAA2C,QAAQ,EACpD,kBAAkB,EAAoC,MAAM,SAAS,CAAC;AACzF,OAAO,EAAC,UAAU,EAAE,gBAAgB,EAAC,MAAM,qBAAqB,CAAC;AAGjE,OAAO,EAAW,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AAKjE;;;;GAIG;AACH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAC3C,UAAU,EAAE,WAAW,EAAE,SAAS,EAAE,UAAU,EAAE,WAAW,EAAE,QAAQ,GACpE,OAAO,CAAC,gBAAgB,CAAC,CAmD3B;AAED;;4EAE4E;AAC5E,wBAAgB,wBAAwB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,SAAS,EAAE,UAAU,GAAG,WAAW,EAAE,EAAE,CAuB/G;AAGD;;;;;;;qFAOqF;AACrF,wBAAgB,sBAAsB,CACpC,qBAAqB,EAAE,WAAW,EAAE,EAAE,EAAE,WAAW,EAAE,WAAW,EAAE,QAAQ,EAAE,QAAQ,EACpF,UAAU,EAAE,eAAe,EAAE,WAAW,EAAE,QAAQ,GACjD,kBAAkB,CA8CpB;AA4MD;;wDAEwD;AACxD,wBAAgB,cAAc,CAAC,aAAa,EAAE,GAAG,EAAE,GAAG,MAAM,EAAE,CAgB7D;AAmGD;;;qCAGqC;AACrC,wBAAgB,mBAAmB,CAAC,UAAU,EAAE,MAAM,EAAE,WAAW,EAAE,GAAG,GAAG,MAAM,CAMhF;AAED;;;sBAGsB;AACtB,wBAAgB,yBAAyB,CAAC,UAAU,EAAE,MAAM,GAAG,MAAM,CAkBpE;AAED;;;mCAGmC;AACnC,wBAAgB,cAAc,CAAC,UAAU,EAAE,MAAM,EAAE,SAAS,EAAE,MAAM,GAAG,KAAK,CA8C3E;AAED;;;;8EAI8E;AAC9E,wBAAgB,mBAAmB,CAAC,OAAO,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAGxE;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAyC9E;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAc9E;AAED,wBAAgB,sBAAsB,CAAC,UAAU,EAAE,MAAM,GAAG;IAAE,SAAS,EAAE,MAAM,CAAC;IAAC,SAAS,EAAE,MAAM,CAAA;CAAE,CAcnG;AAyfD,wBAAgB,2BAA2B,CAAC,QAAQ,EAAE,QAAQ,GAAG,MAAM,CAmEtE;AAED,wBAAsB,2BAA2B,CAAC,eAAe,EAAE,GAAG,EAAE,GAAG,OAAO,CAAC,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,GAAG,SAAS,CAAC,CA8BlH;AAED;;iCAEiC;AACjC,wBAAgB,iBAAiB,CAAC,OAAO,EAAE,OAAO,GAAG,MAAM,CAoB1D"}

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

@@ -46,6 +46,20 @@ export async function _toAtomicLevel(df, seqCol, monomerLib, seqHelper, rdKitMod
     const res = await seqToMolFileWorker(srcCol, monomersDict, alphabet, polymerType, monomerLib, seqHelper, rdKitModule);
     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
+    const chiralityFunc = DG.Func.find({ name: 'convertToV3KViaOCL' })[0];
+    if (chiralityFunc && res.molCol) {
+        try {
+            const mols = res.molCol.toList();
+            const molsV3K = await chiralityFunc.apply({ mols: mols });
+            res.molCol.init((i) => {
+                return molsV3K[i] ? molsV3K[i] : mols[i];
+            });
+        }
+        catch (err) {
+            console.error(err);
+        }
+    }
     return res;
 }
 /** Get jagged array of monomer symbols for the dataframe

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

@@ -1 +1 @@
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