@datagrok/bio 2.12.22 → 2.12.23
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package/package.json
CHANGED
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@@ -5,7 +5,7 @@
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"name": "Aleksandr Tanas",
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"email": "atanas@datagrok.ai"
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},
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-
"version": "2.12.
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8
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+
"version": "2.12.23",
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"description": "Bioinformatics support (import/export of sequences, conversion, visualization, analysis). [See more](https://github.com/datagrok-ai/public/blob/master/packages/Bio/README.md) for details.",
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"repository": {
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"type": "git",
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@@ -34,5 +34,14 @@ export class MolfileAtomsV3K extends MolfileAtoms {
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}).replace(rGroupsRegex, '');
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});
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}
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+
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replaceRGroupSymbolByElement(atomIdx: number, newElementSymbol: string): void {
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super.replaceRGroupSymbolByElement(atomIdx, newElementSymbol);
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// rdkit can generate (out of thin air) masses for r groups, so we need to remove them as well.
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//they are at the end of the line after coordinates and other data
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const lineInfo = this.rawAtomLines[atomIdx].substring(3).split(' ');
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if (lineInfo.length > 7)
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this.rawAtomLines[atomIdx] = `M ${lineInfo.slice(0, 7).join(' ')}`;
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}
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}
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