@datagrok-libraries/bio 5.40.3 → 5.40.4

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Files changed (5) hide show
  1. package/CHANGELOG.md +6 -0
  2. package/package.json +1 -1
  3. package/src/monomer-works/to-atomic-level-utils.d.ts.map +1 -1
  4. package/src/monomer-works/to-atomic-level-utils.js +16 -13
  5. package/src/monomer-works/to-atomic-level-utils.js.map +1 -1
package/CHANGELOG.md CHANGED
@@ -1,5 +1,11 @@
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  # bio changelog
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+ ## 5.40.4 (2024-04-09)
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+
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+ ### Features
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+
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+ * Modified STEABS block generation when linking monomers (adding not more than 80 symbols per row)
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+
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  ## 5.40.3 (2024-04-08)
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  ### Features
package/package.json CHANGED
@@ -8,7 +8,7 @@
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  "access": "public"
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  },
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  "friendlyName": "Datagrok bio library",
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- "version": "5.40.3",
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+ "version": "5.40.4",
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  "description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
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  "dependencies": {
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  "@datagrok-libraries/gridext": "^1.3.68",
package/src/monomer-works/to-atomic-level-utils.d.ts.map CHANGED
@@ -1 +1 @@
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- {"version":3,"file":"to-atomic-level-utils.d.ts","sourceRoot":"","sources":["to-atomic-level-utils.ts"],"names":[],"mappings":"AACA,OAAO,EACL,QAAQ,EAAC,MAAM,SAAS,CAAC;AAC3B,OAAO,EAC0B,iBAAiB,EACjD,MAAM,gBAAgB,CAAC;AACxB,OAAO,EAAC,QAAQ,EAAC,MAAM,+BAA+B,CAAC;AACvD,OAAO,EAAC,WAAW,EAAU,MAAM,UAAU,CAAC;AAG9C;;;;iHAIiH;AACjH,wBAAgB,sBAAsB,CACpC,UAAU,EAAE,WAAW,EAAE,WAAW,EAAE,iBAAiB,EAAE,QAAQ,EAAE,QAAQ,GAC1E,GAAG,CAAC,MAAM,EAAE,GAAG,CAAC,CAsBlB;AAED;;;;;qCAKqC;AACrC,wBAAgB,mBAAmB,CACjC,UAAU,EAAE,MAAM,EAAE,EAAE,YAAY,EAAE,GAAG,CAAC,MAAM,EAAE,QAAQ,CAAC,EACzD,QAAQ,EAAE,QAAQ,EAAE,WAAW,EAAE,iBAAiB,GACjD,MAAM,CAkFR;AAmPD;;;EAGE;AACF,wBAAgB,aAAa,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAE/C"}
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+ {"version":3,"file":"to-atomic-level-utils.d.ts","sourceRoot":"","sources":["to-atomic-level-utils.ts"],"names":[],"mappings":"AACA,OAAO,EACL,QAAQ,EAAC,MAAM,SAAS,CAAC;AAC3B,OAAO,EAC0B,iBAAiB,EACjD,MAAM,gBAAgB,CAAC;AACxB,OAAO,EAAC,QAAQ,EAAC,MAAM,+BAA+B,CAAC;AACvD,OAAO,EAAC,WAAW,EAAU,MAAM,UAAU,CAAC;AAG9C;;;;iHAIiH;AACjH,wBAAgB,sBAAsB,CACpC,UAAU,EAAE,WAAW,EAAE,WAAW,EAAE,iBAAiB,EAAE,QAAQ,EAAE,QAAQ,GAC1E,GAAG,CAAC,MAAM,EAAE,GAAG,CAAC,CAsBlB;AAED;;;;;qCAKqC;AACrC,wBAAgB,mBAAmB,CACjC,UAAU,EAAE,MAAM,EAAE,EAAE,YAAY,EAAE,GAAG,CAAC,MAAM,EAAE,QAAQ,CAAC,EACzD,QAAQ,EAAE,QAAQ,EAAE,WAAW,EAAE,iBAAiB,GACjD,MAAM,CAkFR;AAqPD;;;EAGE;AACF,wBAAgB,aAAa,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAE/C"}
package/src/monomer-works/to-atomic-level-utils.js CHANGED
@@ -104,21 +104,24 @@ export function monomerSeqToMolfile(monomerSeq, monomersDict, alphabet, polymerT
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  return result;
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  }
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  function getCollectionBlock(collection) {
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- let collectionBlock = 'M V30 BEGIN COLLECTION\n';
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- const entries = 4;
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- const collNumber = Math.ceil(collection.length / entries);
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- collectionBlock += 'M V30 MDLV30/STEABS ATOMS=(' + collection.length + ' -\n';
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- for (let i = 0; i < collNumber; i++) {
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- collectionBlock += 'M V30 ';
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- const entriesCurrent = i + 1 === collNumber ? collection.length - (collNumber - 1) * entries : entries;
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- for (let j = 0; j < entriesCurrent; j++) {
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- collectionBlock += (j + 1 === entriesCurrent) ?
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- (i === collNumber - 1 ? collection[entries * i + j] + ')\n' : collection[entries * i + j] + ' -\n') :
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- collection[entries * i + j] + ' ';
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+ //one row in STEABS block can be no longer than 80 symbols
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+ //maxSymbols = 80 symbols minus ' -\n' (4 symbols)
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+ const maxSymbols = 76;
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+ const rowsArray = [];
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+ let newCollectionRow = `M V30 MDLV30/STEABS ATOMS=(${collection.length}`;
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+ for (let i = 0; i < collection.length; i++) {
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+ const updatedRow = `${newCollectionRow} ${collection[i]}`;
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+ if (updatedRow.length > maxSymbols) {
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+ rowsArray.push(`${newCollectionRow} -\n`);
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+ newCollectionRow = `M V30 ${collection[i]}`;
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  }
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+ else
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+ newCollectionRow = updatedRow;
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+ //in case last atom was added - close the block
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+ if (i === collection.length - 1)
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+ rowsArray.push(`${newCollectionRow})\n`);
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  }
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- collectionBlock += 'M V30 END COLLECTION\n';
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- return collectionBlock;
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+ return `M V30 BEGIN COLLECTION\n${rowsArray.join('')}M V30 END COLLECTION\n`;
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  }
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  /** Cap the resulting (after sewing up all the monomers) molfile with 'O'
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  * @param {string[]} molfileAtomBlock - Array of lines of the resulting molfile atom block
package/src/monomer-works/to-atomic-level-utils.js.map CHANGED
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