@datagrok-libraries/bio 5.38.10 → 5.38.11
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/package.json
CHANGED
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@@ -8,12 +8,12 @@
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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": "5.38.
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11
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+
"version": "5.38.11",
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"description": "",
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"dependencies": {
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"@datagrok-libraries/gridext": "^1.3.64",
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"@datagrok-libraries/utils": "^4.1.0",
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16
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-
"@datagrok-libraries/ml": "^6.3.
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"@datagrok-libraries/ml": "^6.3.48",
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"@deck.gl/core": "8.8.12",
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"cash-dom": "latest",
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"datagrok-api": "^1.13.3",
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@@ -30,4 +30,13 @@ export declare function getMonomerLibHelper(): Promise<IMonomerLibHelper>;
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* @returns {Promise<DG.Column<number>>} Column with similarity values. */
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export declare function sequenceChemSimilarity(sequenceCol: DG.Column<string>, referenceSequence: ISeqSplitted): Promise<DG.Column<number>>;
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export declare function sequenceChemSimilarity(positionColumns: DG.Column<string>[], referenceSequence: ISeqSplitted): Promise<DG.Column<number>>;
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/** Calculates chemical similarity between each pair of monomers.
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* @param {string[]} monomerSet Set of unique monomers.
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* @returns {Promise<{scoringMatrix: number[][], alphabetIndexes: {[monomerId: string]: number}}>} Ojbect containing similarity scoring matrix and monomer to index mapping. */
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export declare function calculateMonomerSimilarity(monomerSet: string[]): Promise<{
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scoringMatrix: number[][];
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alphabetIndexes: {
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[monomerId: string]: number;
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};
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}>;
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//# sourceMappingURL=monomer-utils.d.ts.map
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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;AAQtC,OAAO,EAAC,WAAW,EAAU,MAAM,gBAAgB,CAAC;AACpD,OAAO,EAAC,YAAY,EAAe,MAAM,8BAA8B,CAAC;AAIxE,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,CAmBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAED,wBAAgB,oBAAoB,CAAC,IAAI,EAAE,GAAG,EAAE,GAAG,OAAO,CAQzD;AAED,0CAA0C;AAC1C,wBAAgB,8BAA8B,CAAC,MAAM,EAAE,GAAG,EAAE,GAAG,GAAG,CAkDjE;AAGD,wBAAgB,2BAA2B,CAAC,KAAK,EAAE,EAAE,CAAC,SAAS,GAAG,GAAG,CA8BpE;AAED,MAAM,WAAW,iBAAiB;IAChC,gCAAgC;IAChC,SAAS,IAAI,WAAW,CAAC;IAEzB;;OAEG;IACH,aAAa,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE/C,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;AAC1E,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"}
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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;AAQtC,OAAO,EAAC,WAAW,EAAU,MAAM,gBAAgB,CAAC;AACpD,OAAO,EAAC,YAAY,EAAe,MAAM,8BAA8B,CAAC;AAIxE,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,CAmBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAED,wBAAgB,oBAAoB,CAAC,IAAI,EAAE,GAAG,EAAE,GAAG,OAAO,CAQzD;AAED,0CAA0C;AAC1C,wBAAgB,8BAA8B,CAAC,MAAM,EAAE,GAAG,EAAE,GAAG,GAAG,CAkDjE;AAGD,wBAAgB,2BAA2B,CAAC,KAAK,EAAE,EAAE,CAAC,SAAS,GAAG,GAAG,CA8BpE;AAED,MAAM,WAAW,iBAAiB;IAChC,gCAAgC;IAChC,SAAS,IAAI,WAAW,CAAC;IAEzB;;OAEG;IACH,aAAa,CAAC,MAAM,CAAC,EAAE,OAAO,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAE/C,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;AAC1E,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;AA0DhJ;;+KAE+K;AAC/K,wBAAsB,0BAA0B,CAAC,UAAU,EAAE,MAAM,EAAE,GAClE,OAAO,CAAC;IAAC,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAAC,eAAe,EAAE;QAAC,CAAC,SAAS,EAAE,MAAM,GAAG,MAAM,CAAA;KAAC,CAAA;CAAC,CAAC,CAoBtF"}
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@@ -222,4 +222,25 @@ export async function sequenceChemSimilarity(positionColumns, referenceSequence)
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const similarityCol = DG.Column.fromFloat32Array('Similarity', totalSimilarity);
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return similarityCol;
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}
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/** Calculates chemical similarity between each pair of monomers.
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* @param {string[]} monomerSet Set of unique monomers.
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* @returns {Promise<{scoringMatrix: number[][], alphabetIndexes: {[monomerId: string]: number}}>} Ojbect containing similarity scoring matrix and monomer to index mapping. */
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export async function calculateMonomerSimilarity(monomerSet) {
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const libHelper = await getMonomerLibHelper();
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const monomerLib = libHelper.getBioLib();
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const scoringMatrix = [];
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const alphabetIndexes = {};
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const monomerMolecules = monomerSet.map((monomer) => monomerLib.getMonomer('PEPTIDE', monomer)?.smiles ?? '');
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const monomerMoleculesCol = DG.Column.fromStrings('smiles', monomerMolecules);
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for (let monomerIndex = 0; monomerIndex < monomerMolecules.length; ++monomerIndex) {
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const monomer = monomerSet[monomerIndex];
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alphabetIndexes[monomer] = monomerIndex;
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const monomerMol = monomerMolecules[monomerIndex];
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const similarityScores = monomerMol === '' ? new Array(monomerMolecules.length).fill(0) :
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(await grok.chem.getSimilarities(monomerMoleculesCol, monomerMol)).getRawData();
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similarityScores[monomerIndex] = 1;
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scoringMatrix[monomerIndex] = Array.from(similarityScores);
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}
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return { scoringMatrix, alphabetIndexes };
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}
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//# sourceMappingURL=monomer-utils.js.map
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@@ -1 +1 @@
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-
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1
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