@datagrok-libraries/bio 5.42.7 → 5.42.8
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.
package/CHANGELOG.md
CHANGED
package/package.json
CHANGED
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@@ -8,7 +8,7 @@
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8
8
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"access": "public"
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},
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"friendlyName": "Datagrok bio library",
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11
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-
"version": "5.42.
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11
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+
"version": "5.42.8",
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"description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
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"dependencies": {
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"@datagrok-libraries/gridext": "^1.3.71",
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"monomer-utils.d.ts","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAGtC,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAShC,OAAO,EAAC,WAAW,EAAE,WAAW,EAAC,MAAM,gBAAgB,CAAC;AACxD,OAAO,EAAa,YAAY,EAAC,MAAM,8BAA8B,CAAC;AAItE,wBAAgB,cAAc,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM,GAAG,IAAI,CAuB/D;AAED,wBAAgB,kBAAkB,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAsB3F;AAED,wBAAgB,wBAAwB,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAkBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAGD,wBAAgB,2BAA2B,CAAC,KAAK,EAAE,EAAE,CAAC,SAAS,GAAG,GAAG,CAoCpE;AAED,MAAM,WAAW,2BAA2B;IAC1C,IAAI,wBAAwB,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;IACjD,IAAI,0BAA0B,IAAI,UAAU,CAAC,MAAM,EAAE,CAAC,CAAC;IACvD,IAAI,0BAA0B,IAAI,UAAU,CAAC,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC,CAAC;IAEhE,4BAA4B,CAAC,WAAW,EAAE,MAAM,EAAE,UAAU,EAAE,OAAO,GAAG,IAAI,CAAC;CAC9E;AAED,MAAM,WAAW,sBAAsB;IACrC,IAAI,YAAY,IAAI,2BAA2B,CAAC;IAEhD,oBAAoB,IAAI,MAAM,EAAE,CAAC;IACjC,kCAAkC,IAAI,OAAO,CAAC,MAAM,EAAE,CAAC,CAAC;IAExD,cAAc,CAAC,WAAW,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IACrE,iBAAiB,CAAC,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEnD,mBAAmB,CAAC,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,WAAW,CAAC,CAAC;CAC3E;AAED,MAAM,WAAW,iBAAiB;IAChC,IAAI,YAAY,IAAI,2BAA2B,CAAC;IAEhD,yEAAyE;IACzE,WAAW,CAAC,OAAO,CAAC,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE7C,+DAA+D;IAC/D,aAAa,IAAI,WAAW,CAAC;IAE7B,6CAA6C;IAC7C,SAAS,IAAI,WAAW,CAAC;IAEzB,2DAA2D;IAC3D,cAAc,IAAI,WAAW,CAAC;IAE9B,cAAc,IAAI,OAAO,CAAC,sBAAsB,CAAC,CAAC;IAElD;;OAEG;IACH,cAAc,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEhD,6CAA6C;IAC7C,aAAa,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE/C;;OAEG;IACH,eAAe,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEjD,6DAA6D;IAC7D,WAAW,CAAC,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,WAAW,CAAC,CAAC;CACnE;AAED,wBAAsB,mBAAmB,IAAI,OAAO,CAAC,iBAAiB,CAAC,CAOtE;AAED;;;;;0EAK0E;AAG1E,wBAAsB,sBAAsB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AAC1I,wBAAsB,sBAAsB,CAAC,eAAe,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AAgEhJ;;+KAE+K;AAC/K,wBAAsB,0BAA0B,CAAC,UAAU,EAAE,MAAM,EAAE,GAClE,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,CAqB1F;AAED,wBAAsB,4BAA4B,CAAC,UAAU,EAAE,MAAM,EAAE,EAAE,eAAe,GAAE,MAAiB,GACxG,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,
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1
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{"version":3,"file":"monomer-utils.d.ts","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAGtC,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAShC,OAAO,EAAC,WAAW,EAAE,WAAW,EAAC,MAAM,gBAAgB,CAAC;AACxD,OAAO,EAAa,YAAY,EAAC,MAAM,8BAA8B,CAAC;AAItE,wBAAgB,cAAc,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM,GAAG,IAAI,CAuB/D;AAED,wBAAgB,kBAAkB,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAsB3F;AAED,wBAAgB,wBAAwB,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAkBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAGD,wBAAgB,2BAA2B,CAAC,KAAK,EAAE,EAAE,CAAC,SAAS,GAAG,GAAG,CAoCpE;AAED,MAAM,WAAW,2BAA2B;IAC1C,IAAI,wBAAwB,IAAI,UAAU,CAAC,IAAI,CAAC,CAAC;IACjD,IAAI,0BAA0B,IAAI,UAAU,CAAC,MAAM,EAAE,CAAC,CAAC;IACvD,IAAI,0BAA0B,IAAI,UAAU,CAAC,CAAC,MAAM,EAAE,OAAO,CAAC,CAAC,CAAC;IAEhE,4BAA4B,CAAC,WAAW,EAAE,MAAM,EAAE,UAAU,EAAE,OAAO,GAAG,IAAI,CAAC;CAC9E;AAED,MAAM,WAAW,sBAAsB;IACrC,IAAI,YAAY,IAAI,2BAA2B,CAAC;IAEhD,oBAAoB,IAAI,MAAM,EAAE,CAAC;IACjC,kCAAkC,IAAI,OAAO,CAAC,MAAM,EAAE,CAAC,CAAC;IAExD,cAAc,CAAC,WAAW,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IACrE,iBAAiB,CAAC,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEnD,mBAAmB,CAAC,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,WAAW,CAAC,CAAC;CAC3E;AAED,MAAM,WAAW,iBAAiB;IAChC,IAAI,YAAY,IAAI,2BAA2B,CAAC;IAEhD,yEAAyE;IACzE,WAAW,CAAC,OAAO,CAAC,EAAE,MAAM,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE7C,+DAA+D;IAC/D,aAAa,IAAI,WAAW,CAAC;IAE7B,6CAA6C;IAC7C,SAAS,IAAI,WAAW,CAAC;IAEzB,2DAA2D;IAC3D,cAAc,IAAI,WAAW,CAAC;IAE9B,cAAc,IAAI,OAAO,CAAC,sBAAsB,CAAC,CAAC;IAElD;;OAEG;IACH,cAAc,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEhD,6CAA6C;IAC7C,aAAa,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE/C;;OAEG;IACH,eAAe,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEjD,6DAA6D;IAC7D,WAAW,CAAC,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,MAAM,GAAG,OAAO,CAAC,WAAW,CAAC,CAAC;CACnE;AAED,wBAAsB,mBAAmB,IAAI,OAAO,CAAC,iBAAiB,CAAC,CAOtE;AAED;;;;;0EAK0E;AAG1E,wBAAsB,sBAAsB,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AAC1I,wBAAsB,sBAAsB,CAAC,eAAe,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,EAAE,iBAAiB,EAAE,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;AAgEhJ;;+KAE+K;AAC/K,wBAAsB,0BAA0B,CAAC,UAAU,EAAE,MAAM,EAAE,GAClE,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,CAqB1F;AAED,wBAAsB,4BAA4B,CAAC,UAAU,EAAE,MAAM,EAAE,EAAE,eAAe,GAAE,MAAiB,GACxG,OAAO,CAAC;IAAE,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAE,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,CAAA;CAAE,CAAC,CAqC1F"}
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@@ -211,7 +211,8 @@ export async function getMonomerSubstitutionMatrix(monomerSet, fingerprintType =
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const monomerLib = libHelper.getMonomerLib();
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const scoringMatrix = new Array(monomerSet.length).fill(0).map(() => new Array(monomerSet.length).fill(0));
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const alphabetIndexes = {};
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-
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// note, below specifically boolean OR is used to get either molfile or smiles, because we want to skip '' molfiles
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const monomerMolecules = monomerSet.map((monomer) => monomerLib.getMonomer('PEPTIDE', monomer)?.molfile || monomerLib.getMonomer('PEPTIDE', monomer)?.smiles || '');
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const fingerprintsFunc = DG.Func.find({ package: 'Chem', name: 'getFingerprints' })[0];
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if (!fingerprintsFunc) {
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console.warn('Function "Chem:getFingerprints" is not found in chem package. falling back to Morgan fingerprints');
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@@ -1 +1 @@
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