@datagrok-libraries/bio 5.29.0 → 5.29.2
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/.eslintrc.json +10 -22
- package/package.json +4 -3
- package/setup-unlink-clean.cmd +14 -0
- package/src/distance-functions/hamming.d.ts +3 -0
- package/src/distance-functions/hamming.d.ts.map +1 -0
- package/src/distance-functions/hamming.js +16 -0
- package/src/distance-functions/hamming.js.map +1 -0
- package/src/distance-functions/index.d.ts +2 -0
- package/src/distance-functions/index.d.ts.map +1 -0
- package/src/distance-functions/index.js +2 -0
- package/src/distance-functions/index.js.map +1 -0
- package/src/distance-functions/levenstein.d.ts +3 -0
- package/src/distance-functions/levenstein.d.ts.map +1 -0
- package/src/distance-functions/levenstein.js +7 -0
- package/src/distance-functions/levenstein.js.map +1 -0
- package/src/distance-functions/macromolecule-distance-functions.d.ts +13 -0
- package/src/distance-functions/macromolecule-distance-functions.d.ts.map +1 -0
- package/src/distance-functions/macromolecule-distance-functions.js +21 -0
- package/src/distance-functions/macromolecule-distance-functions.js.map +1 -0
- package/src/distance-functions/needleman-wunsch.d.ts +13 -0
- package/src/distance-functions/needleman-wunsch.d.ts.map +1 -0
- package/src/distance-functions/needleman-wunsch.js +90 -0
- package/src/distance-functions/needleman-wunsch.js.map +1 -0
- package/src/distance-functions/types.d.ts +2 -0
- package/src/distance-functions/types.d.ts.map +1 -0
- package/src/distance-functions/types.js +2 -0
- package/src/distance-functions/types.js.map +1 -0
- package/src/monomer-works/monomer-utils.d.ts.map +1 -1
- package/src/monomer-works/monomer-utils.js +1 -1
- package/src/monomer-works/monomer-utils.js.map +1 -1
- package/src/monomer-works/to-atomic-level.d.ts.map +1 -1
- package/src/monomer-works/to-atomic-level.js +1 -2
- package/src/monomer-works/to-atomic-level.js.map +1 -1
- package/src/trees/consts.d.ts +30 -0
- package/src/trees/consts.d.ts.map +1 -0
- package/src/trees/consts.js +39 -0
- package/src/trees/consts.js.map +1 -0
- package/src/trees/dendrogram.d.ts +1 -1
- package/src/trees/dendrogram.d.ts.map +1 -1
- package/src/trees/index.d.ts +3 -52
- package/src/trees/index.d.ts.map +1 -1
- package/src/trees/index.js +2 -41
- package/src/trees/index.js.map +1 -1
- package/src/trees/phylocanvas.d.ts +1 -1
- package/src/trees/tree-helper.d.ts +2 -1
- package/src/trees/tree-helper.d.ts.map +1 -1
- package/src/trees/tree-helper.js.map +1 -1
- package/src/trees/types.d.ts +23 -0
- package/src/trees/types.d.ts.map +1 -0
- package/src/trees/types.js +2 -0
- package/src/trees/types.js.map +1 -0
- package/src/trees/utils.d.ts +3 -0
- package/src/trees/utils.d.ts.map +1 -0
- package/src/trees/utils.js +4 -0
- package/src/trees/utils.js.map +1 -0
- package/src/utils/cell-renderer.d.ts.map +1 -1
- package/src/utils/cell-renderer.js +1 -1
- package/src/utils/cell-renderer.js.map +1 -1
- package/src/utils/macromolecule/consts.d.ts +35 -0
- package/src/utils/macromolecule/consts.d.ts.map +1 -0
- package/src/utils/macromolecule/consts.js +20 -0
- package/src/utils/macromolecule/consts.js.map +1 -0
- package/src/utils/macromolecule/index.d.ts +4 -0
- package/src/utils/macromolecule/index.d.ts.map +1 -0
- package/src/utils/macromolecule/index.js +2 -0
- package/src/utils/macromolecule/index.js.map +1 -0
- package/src/utils/macromolecule/types.d.ts +23 -0
- package/src/utils/macromolecule/types.d.ts.map +1 -0
- package/src/utils/macromolecule/types.js +17 -0
- package/src/utils/macromolecule/types.js.map +1 -0
- package/src/utils/{macromolecule.d.ts → macromolecule/utils.d.ts} +4 -39
- package/src/utils/macromolecule/utils.d.ts.map +1 -0
- package/src/utils/{macromolecule.js → macromolecule/utils.js} +19 -25
- package/src/utils/macromolecule/utils.js.map +1 -0
- package/src/utils/notation-converter.d.ts +2 -1
- package/src/utils/notation-converter.d.ts.map +1 -1
- package/src/utils/notation-converter.js +1 -1
- package/src/utils/notation-converter.js.map +1 -1
- package/src/utils/splitter.d.ts.map +1 -1
- package/src/utils/splitter.js +1 -1
- package/src/utils/splitter.js.map +1 -1
- package/src/utils/units-handler.d.ts +6 -4
- package/src/utils/units-handler.d.ts.map +1 -1
- package/src/utils/units-handler.js +25 -7
- package/src/utils/units-handler.js.map +1 -1
- package/test-dependant-packages.cmd +27 -0
- package/src/utils/macromolecule.d.ts.map +0 -1
- package/src/utils/macromolecule.js.map +0 -1
package/.eslintrc.json
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"@typescript-eslint"
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"no-unused-vars": "off",
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"curly": ["error", "multi-or-nest", "consistent"],
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"brace-style": ["error", "1tbs", {"allowSingleLine": true}],
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package/package.json
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"access": "public"
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},
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"friendlyName": "Datagrok bio library",
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"version": "5.29.
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"version": "5.29.2",
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"description": "",
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"dependencies": {
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"@datagrok-libraries/gridext": "^1.3.22",
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"cash-dom": "latest",
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"datagrok-api": "^1.10.2",
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"fastest-levenshtein": "^1.0.16",
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"link-api": "npm link datagrok-api",
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"link-utils": "npm link @datagrok-libraries/utils",
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"link-all": "npm link datagrok-api @datagrok-libraries/utils @datagrok-libraries/gridext",
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"build-bio": "tsc",
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"build-bio": "git clean -f -X -d ./src && tsc",
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"build": "git clean -f -X -d ./src && tsc",
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"lint": "eslint \"./src/**/*.ts\"",
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\
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call npm uninstall -g datagrok-api @datagrok-libraries/utils @datagrok-libraries/gridext
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for %%p in (%dirs%) do cd %package_dir%\%%p & rmdir /s /q node_modules
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for %%p in (%dirs%) do cd %package_dir%\%%p & rmdir /s /q dist
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rem for %%p in (%dirs%) do cd %package_dir%\%%p & del "package-lock.json"
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{"version":3,"file":"hamming.d.ts","sourceRoot":"","sources":["hamming.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,sBAAsB,EAAC,MAAM,SAAS,CAAC;AAE/C,wBAAgB,OAAO,IAAI,sBAAsB,CAehD"}
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export function hamming() {
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diff = Math.abs(seq1.length - seq2.length);
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result++;
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}
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};
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//# sourceMappingURL=hamming.js.map
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{"version":3,"file":"hamming.js","sourceRoot":"","sources":["hamming.ts"],"names":[],"mappings":"AAEA,MAAM,UAAU,OAAO;IACrB,OAAO,CAAC,IAAY,EAAE,IAAY,EAAE,EAAE;QACpC,+DAA+D;QAC/D,+FAA+F;QAC/F,IAAI,IAAI,GAAG,CAAC,CAAC;QACb,IAAI,IAAI,CAAC,MAAM,KAAK,IAAI,CAAC,MAAM;YAC7B,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,MAAM,GAAG,IAAI,CAAC,MAAM,CAAC,CAAC;QAE7C,IAAI,MAAM,GAAG,CAAC,CAAC;QACf,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,MAAM,EAAE,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,EAAE,EAAE;YAC3D,IAAI,IAAI,CAAC,CAAC,CAAC,KAAK,IAAI,CAAC,CAAC,CAAC;gBACrB,MAAM,EAAE,CAAC;SACZ;QACD,OAAO,MAAM,GAAG,IAAI,CAAC;IACvB,CAAC,CAAC;AACJ,CAAC"}
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{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,wBAAwB,EAAE,mBAAmB,EAAC,MAAM,oCAAoC,CAAC"}
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{"version":3,"file":"index.js","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,wBAAwB,EAAE,mBAAmB,EAAC,MAAM,oCAAoC,CAAC"}
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{"version":3,"file":"levenstein.d.ts","sourceRoot":"","sources":["levenstein.ts"],"names":[],"mappings":"AACA,OAAO,EAAC,sBAAsB,EAAC,MAAM,SAAS,CAAC;AAE/C,wBAAgB,UAAU,IAAI,sBAAsB,CAInD"}
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{"version":3,"file":"levenstein.js","sourceRoot":"","sources":["levenstein.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,QAAQ,EAAC,MAAM,qBAAqB,CAAC;AAG7C,MAAM,UAAU,UAAU;IACxB,OAAO,CAAC,IAAY,EAAE,IAAY,EAAE,EAAE;QACpC,OAAO,QAAQ,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;IAC9B,CAAC,CAAC;AACJ,CAAC"}
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import { mmDistanceFunctionType } from './types';
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/** Enum containing currently supported macromolecule distance functions
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* Hamming distance will be used if the sequences are already aligned
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* Needleman distance will be used for protein sequences with known BLOSUM62 matrix
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* Levenshtein distance will be used for nucleotide sequences as for them substitution matrix is same as identity matrix
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*/
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export declare enum mmDistanceFunctionsNames {
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HAMMING = "Hamming",
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LEVENSHTEIN = "Levenshtein",
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NEEDLEMANN_WUNSCH = "Needlemann-Wunsch"
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}
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export declare const mmDistanceFunctions: Record<mmDistanceFunctionsNames, (value?: any) => mmDistanceFunctionType>;
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//# sourceMappingURL=macromolecule-distance-functions.d.ts.map
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{"version":3,"file":"macromolecule-distance-functions.d.ts","sourceRoot":"","sources":["macromolecule-distance-functions.ts"],"names":[],"mappings":"AAGA,OAAO,EAAC,sBAAsB,EAAC,MAAM,SAAS,CAAC;AAE/C;;;;GAIG;AACH,oBAAY,wBAAwB;IAChC,OAAO,YAAY;IACnB,WAAW,gBAAgB;IAC3B,iBAAiB,sBAAsB;CAC1C;AAED,eAAO,MAAM,mBAAmB,EAAE,MAAM,CAAC,wBAAwB,EAAE,CAAC,KAAK,CAAC,EAAE,GAAG,KAAK,sBAAsB,CAIzG,CAAC"}
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import { hamming } from './hamming';
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import { levenstein } from './levenstein';
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import { needlemanWunch } from './needleman-wunsch';
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/** Enum containing currently supported macromolecule distance functions
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* Hamming distance will be used if the sequences are already aligned
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* Needleman distance will be used for protein sequences with known BLOSUM62 matrix
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* Levenshtein distance will be used for nucleotide sequences as for them substitution matrix is same as identity matrix
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*/
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export var mmDistanceFunctionsNames;
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(function (mmDistanceFunctionsNames) {
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mmDistanceFunctionsNames["HAMMING"] = "Hamming";
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mmDistanceFunctionsNames["LEVENSHTEIN"] = "Levenshtein";
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mmDistanceFunctionsNames["NEEDLEMANN_WUNSCH"] = "Needlemann-Wunsch";
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})(mmDistanceFunctionsNames || (mmDistanceFunctionsNames = {}));
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;
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export const mmDistanceFunctions = {
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[mmDistanceFunctionsNames.HAMMING]: hamming,
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[mmDistanceFunctionsNames.LEVENSHTEIN]: levenstein,
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[mmDistanceFunctionsNames.NEEDLEMANN_WUNSCH]: needlemanWunch
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};
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{"version":3,"file":"macromolecule-distance-functions.js","sourceRoot":"","sources":["macromolecule-distance-functions.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,OAAO,EAAC,MAAM,WAAW,CAAC;AAClC,OAAO,EAAC,UAAU,EAAC,MAAM,cAAc,CAAC;AACxC,OAAO,EAAC,cAAc,EAAC,MAAM,oBAAoB,CAAC;AAGlD;;;;GAIG;AACH,MAAM,CAAN,IAAY,wBAIX;AAJD,WAAY,wBAAwB;IAChC,+CAAmB,CAAA;IACnB,uDAA2B,CAAA;IAC3B,mEAAuC,CAAA;AAC3C,CAAC,EAJW,wBAAwB,KAAxB,wBAAwB,QAInC;AAAA,CAAC;AAEF,MAAM,CAAC,MAAM,mBAAmB,GAA8E;IAC5G,CAAC,wBAAwB,CAAC,OAAO,CAAC,EAAE,OAAO;IAC3C,CAAC,wBAAwB,CAAC,WAAW,CAAC,EAAE,UAAU;IAClD,CAAC,wBAAwB,CAAC,iBAAiB,CAAC,EAAE,cAAc;CAC7D,CAAC"}
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import { mmDistanceFunctionType } from './types';
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interface needlemanWunchArgs {
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gapOpen: number;
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gapExtend: number;
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scoringMatrix: number[][];
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alphabetIndexes: {
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[id: string]: number;
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};
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}
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/** Returns a function that calculates the distance between two sequences based on gap penalty and matrix */
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export declare function needlemanWunch(args: Partial<needlemanWunchArgs>): mmDistanceFunctionType;
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export {};
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//# sourceMappingURL=needleman-wunsch.d.ts.map
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{"version":3,"file":"needleman-wunsch.d.ts","sourceRoot":"","sources":["needleman-wunsch.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,sBAAsB,EAAC,MAAM,SAAS,CAAC;AAoC/C,UAAU,kBAAkB;IAC1B,OAAO,EAAE,MAAM,CAAC;IAChB,SAAS,EAAE,MAAM,CAAC;IAClB,aAAa,EAAE,MAAM,EAAE,EAAE,CAAC;IAC1B,eAAe,EAAE;QAAC,CAAC,EAAE,EAAC,MAAM,GAAE,MAAM,CAAA;KAAC,CAAC;CACvC;AASD,4GAA4G;AAC5G,wBAAgB,cAAc,CAAC,IAAI,EAAE,OAAO,CAAC,kBAAkB,CAAC,GAAG,sBAAsB,CAqDxF"}
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|
+
// Blosum 62 matrix for protein sequences
|
|
2
|
+
const BLOSUM62 = [[4, -1, -2, -2, 0, -1, -1, 0, -2, -1, -1, -1, -1, -2, -1, 1, 0, -3, -2, 0, -2, -1, 0, -4],
|
|
3
|
+
[-1, 5, 0, -2, -3, 1, 0, -2, 0, -3, -2, 2, -1, -3, -2, -1, -1, -3, -2, -3, -1, 0, -1, -4],
|
|
4
|
+
[-2, 0, 6, 1, -3, 0, 0, 0, 1, -3, -3, 0, -2, -3, -2, 1, 0, -4, -2, -3, 3, 0, -1, -4],
|
|
5
|
+
[-2, -2, 1, 6, -3, 0, 2, -1, -1, -3, -4, -1, -3, -3, -1, 0, -1, -4, -3, -3, 4, 1, -1, -4],
|
|
6
|
+
[0, -3, -3, -3, 9, -3, -4, -3, -3, -1, -1, -3, -1, -2, -3, -1, -1, -2, -2, -1, -3, -3, -2, -4],
|
|
7
|
+
[-1, 1, 0, 0, -3, 5, 2, -2, 0, -3, -2, 1, 0, -3, -1, 0, -1, -2, -1, -2, 0, 3, -1, -4],
|
|
8
|
+
[-1, 0, 0, 2, -4, 2, 5, -2, 0, -3, -3, 1, -2, -3, -1, 0, -1, -3, -2, -2, 1, 4, -1, -4],
|
|
9
|
+
[0, -2, 0, -1, -3, -2, -2, 6, -2, -4, -4, -2, -3, -3, -2, 0, -2, -2, -3, -3, -1, -2, -1, -4],
|
|
10
|
+
[-2, 0, 1, -1, -3, 0, 0, -2, 8, -3, -3, -1, -2, -1, -2, -1, -2, -2, 2, -3, 0, 0, -1, -4],
|
|
11
|
+
[-1, -3, -3, -3, -1, -3, -3, -4, -3, 4, 2, -3, 1, 0, -3, -2, -1, -3, -1, 3, -3, -3, -1, -4],
|
|
12
|
+
[-1, -2, -3, -4, -1, -2, -3, -4, -3, 2, 4, -2, 2, 0, -3, -2, -1, -2, -1, 1, -4, -3, -1, -4],
|
|
13
|
+
[-1, 2, 0, -1, -3, 1, 1, -2, -1, -3, -2, 5, -1, -3, -1, 0, -1, -3, -2, -2, 0, 1, -1, -4],
|
|
14
|
+
[-1, -1, -2, -3, -1, 0, -2, -3, -2, 1, 2, -1, 5, 0, -2, -1, -1, -1, -1, 1, -3, -1, -1, -4],
|
|
15
|
+
[-2, -3, -3, -3, -2, -3, -3, -3, -1, 0, 0, -3, 0, 6, -4, -2, -2, 1, 3, -1, -3, -3, -1, -4],
|
|
16
|
+
[-1, -2, -2, -1, -3, -1, -1, -2, -2, -3, -3, -1, -2, -4, 7, -1, -1, -4, -3, -2, -2, -1, -2, -4],
|
|
17
|
+
[1, -1, 1, 0, -1, 0, 0, 0, -1, -2, -2, 0, -1, -2, -1, 4, 1, -3, -2, -2, 0, 0, 0, -4],
|
|
18
|
+
[0, -1, 0, -1, -1, -1, -1, -2, -2, -1, -1, -1, -1, -2, -1, 1, 5, -2, -2, 0, -1, -1, 0, -4],
|
|
19
|
+
[-3, -3, -4, -4, -2, -2, -3, -2, -2, -3, -2, -3, -1, 1, -4, -3, -2, 11, 2, -3, -4, -3, -2, -4],
|
|
20
|
+
[-2, -2, -2, -3, -2, -1, -2, -3, 2, -1, -1, -2, -1, 3, -3, -2, -2, 2, 7, -1, -3, -2, -1, -4],
|
|
21
|
+
[0, -3, -3, -3, -1, -2, -2, -3, -3, 3, 1, -2, 1, -1, -2, -2, 0, -3, -1, 4, -3, -2, -1, -4],
|
|
22
|
+
[-2, -1, 3, 4, -3, 0, 1, -1, 0, -3, -4, 0, -3, -3, -2, 0, -1, -4, -3, -3, 4, 1, -1, -4],
|
|
23
|
+
[-1, 0, 0, 1, -3, 3, 4, -2, 0, -3, -3, 1, -1, -3, -1, 0, -1, -3, -2, -2, 1, 4, -1, -4],
|
|
24
|
+
[0, -1, -1, -1, -2, -1, -1, -1, -1, -1, -1, -1, -1, -1, -2, 0, 0, -2, -1, -1, -1, -1, -1, -4],
|
|
25
|
+
[-4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, -4, 1]];
|
|
26
|
+
// Protein indexes for BLOSUM matrix
|
|
27
|
+
const ProtIndexes = {
|
|
28
|
+
'A': 0, 'R': 1, 'N': 2, 'D': 3, 'C': 4, 'Q': 5, 'E': 6, 'G': 7, 'H': 8,
|
|
29
|
+
'I': 9, 'L': 10, 'K': 11, 'M': 12, 'F': 13, 'P': 14, 'S': 15, 'T': 16,
|
|
30
|
+
'W': 17, 'Y': 18, 'V': 19, 'B': 20, 'Z': 21, 'X': 22, '*': 23
|
|
31
|
+
};
|
|
32
|
+
const defaultArgs = {
|
|
33
|
+
gapOpen: 8,
|
|
34
|
+
gapExtend: 2,
|
|
35
|
+
scoringMatrix: BLOSUM62,
|
|
36
|
+
alphabetIndexes: ProtIndexes
|
|
37
|
+
};
|
|
38
|
+
/** Returns a function that calculates the distance between two sequences based on gap penalty and matrix */
|
|
39
|
+
export function needlemanWunch(args) {
|
|
40
|
+
return (seq1, seq2) => {
|
|
41
|
+
const { gapOpen, gapExtend, scoringMatrix, alphabetIndexes } = Object.assign(Object.assign({}, defaultArgs), args);
|
|
42
|
+
// As we don't need traceback, no need to store the whole matrix
|
|
43
|
+
// Intead, we will store only the last two rows
|
|
44
|
+
const matrix = [
|
|
45
|
+
new Array(seq1.length + 1).fill(0),
|
|
46
|
+
new Array(seq1.length + 1).fill(0)
|
|
47
|
+
];
|
|
48
|
+
// similarly, we need to keep track of what operation led to the current cell
|
|
49
|
+
// i.e. whether we came from the left, top or diagonal to assign gap open/gap extend penalty
|
|
50
|
+
const verticalGaps = new Array(seq1.length + 1).fill(false);
|
|
51
|
+
const horizontalGaps = new Array(seq1.length + 1).fill(false);
|
|
52
|
+
//variables to keep track which row we are in
|
|
53
|
+
// they will swap places on each iteration
|
|
54
|
+
let prevRow = 0;
|
|
55
|
+
let currRow = 1;
|
|
56
|
+
// Initialize first row
|
|
57
|
+
for (let i = 0; i < seq1.length + 1; i++)
|
|
58
|
+
matrix[0][i] = -gapOpen - i * gapExtend;
|
|
59
|
+
// Calculate the rest of the matrix
|
|
60
|
+
for (let i = 1; i < seq2.length + 1; i++) {
|
|
61
|
+
matrix[currRow][0] = -gapOpen - (i - 1) * gapExtend;
|
|
62
|
+
for (let j = 1; j < seq1.length + 1; j++) {
|
|
63
|
+
const diagonal = matrix[prevRow][j - 1] + scoringMatrix[alphabetIndexes[seq1[j - 1]]][alphabetIndexes[seq2[i - 1]]];
|
|
64
|
+
const top = matrix[prevRow][j] - (verticalGaps[j] ? gapExtend : gapOpen);
|
|
65
|
+
const left = matrix[currRow][j - 1] - (horizontalGaps[j - 1] ? gapExtend : gapOpen);
|
|
66
|
+
matrix[currRow][j] = Math.max(diagonal, left, top);
|
|
67
|
+
// update gap arrays
|
|
68
|
+
if (matrix[currRow][j] === diagonal) {
|
|
69
|
+
verticalGaps[j] = false;
|
|
70
|
+
horizontalGaps[j] = false;
|
|
71
|
+
}
|
|
72
|
+
else if (matrix[currRow][j] === left) {
|
|
73
|
+
verticalGaps[j] = false;
|
|
74
|
+
horizontalGaps[j] = true;
|
|
75
|
+
}
|
|
76
|
+
else {
|
|
77
|
+
verticalGaps[j] = true;
|
|
78
|
+
horizontalGaps[j] = false;
|
|
79
|
+
}
|
|
80
|
+
}
|
|
81
|
+
// Swap rows
|
|
82
|
+
prevRow = currRow;
|
|
83
|
+
currRow = (currRow + 1) % 2;
|
|
84
|
+
}
|
|
85
|
+
// as the matrix is the similarity matrix, but we are interested in distance,
|
|
86
|
+
// we need to invert the result
|
|
87
|
+
return -matrix[prevRow][seq1.length];
|
|
88
|
+
};
|
|
89
|
+
}
|
|
90
|
+
//# sourceMappingURL=needleman-wunsch.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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@@ -0,0 +1 @@
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1
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+
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAAA,MAAM,MAAM,sBAAsB,GAAG,CAAC,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,MAAM,KAAK,MAAM,CAAC"}
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@@ -0,0 +1 @@
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1
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+
{"version":3,"file":"types.js","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":""}
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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;
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1
|
+
{"version":3,"file":"monomer-utils.d.ts","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAAC,WAAW,EAAU,MAAM,gBAAgB,CAAC;AAMpD,eAAO,MAAM,mBAAmB,UAAyE,CAAC;AAE1G,wBAAgB,cAAc,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM,GAAG,IAAI,CAwB/D;AAED,wBAAgB,kBAAkB,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAuB3F;AAED,wBAAgB,wBAAwB,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,EAAE,iBAAiB,EAAE,GAAG,EAAE,GAAG,GAAG,EAAE,EAAE,GAAG,IAAI,CAoBhG;AAED,wBAAgB,qBAAqB,CAAC,GAAG,EAAE,GAAG,EAAE,GAAG;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,MAAM,GAAG,GAAG,CAAA;CAAE,CAYjF;AAED,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"}
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@@ -11,7 +11,7 @@ var __awaiter = (this && this.__awaiter) || function (thisArg, _arguments, P, ge
|
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|
11
11
|
import * as DG from 'datagrok-api/dg';
|
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12
12
|
import * as grok from 'datagrok-api/grok';
|
|
13
13
|
import { HELM_CORE_FIELDS, jsonSdfMonomerLibDict, MONOMER_ENCODE_MAX, MONOMER_ENCODE_MIN, SDF_MONOMER_NAME } from '../utils/const';
|
|
14
|
-
import { getSplitter } from '../utils/macromolecule';
|
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14
|
+
import { getSplitter } from '../utils/macromolecule/utils';
|
|
15
15
|
export const expectedMonomerData = ['symbol', 'name', 'molfile', 'rgroups', 'polymerType', 'monomerType'];
|
|
16
16
|
export function encodeMonomers(col) {
|
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17
17
|
let encodeSymbol = MONOMER_ENCODE_MIN;
|
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@@ -1 +1 @@
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|
1
|
-
{"version":3,"file":"monomer-utils.js","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":";;;;;;;;;AAAA,yCAAyC;AACzC,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AACtC,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAE1C,OAAO,EACQ,gBAAgB,EAAiB,qBAAqB,EACnE,kBAAkB,EAAE,kBAAkB,EAAE,gBAAgB,EACzD,MAAM,gBAAgB,CAAC;
|
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1
|
+
{"version":3,"file":"monomer-utils.js","sourceRoot":"","sources":["monomer-utils.ts"],"names":[],"mappings":";;;;;;;;;AAAA,yCAAyC;AACzC,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AACtC,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAE1C,OAAO,EACQ,gBAAgB,EAAiB,qBAAqB,EACnE,kBAAkB,EAAE,kBAAkB,EAAE,gBAAgB,EACzD,MAAM,gBAAgB,CAAC;AAIxB,OAAO,EAAC,WAAW,EAAC,MAAM,8BAA8B,CAAC;AAGzD,MAAM,CAAC,MAAM,mBAAmB,GAAG,CAAC,QAAQ,EAAE,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,EAAE,aAAa,CAAC,CAAC;AAE1G,MAAM,UAAU,cAAc,CAAC,GAAc;IAC3C,IAAI,YAAY,GAAG,kBAAkB,CAAC;IACtC,MAAM,iBAAiB,GAA8B,EAAE,CAAC;IACxD,MAAM,KAAK,GAAG,GAAG,CAAC,IAAI,CAAC,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IACtC,MAAM,GAAG,GAAG,GAAG,CAAC,MAAM,kCAAgB,CAAC;IACvC,MAAM,YAAY,GAAiB,WAAW,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;IAC3D,MAAM,kBAAkB,GAAG,EAAE,CAAC;IAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,GAAG,CAAC,MAAM,EAAE,EAAE,CAAC,EAAE;QACnC,IAAI,iBAAiB,GAAG,EAAE,CAAC;QAC3B,MAAM,QAAQ,GAAG,YAAY,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;QAC1C,QAAQ,CAAC,OAAO,CAAC,CAAC,CAAS,EAAE,EAAE;YAC7B,IAAI,CAAC,iBAAiB,CAAC,CAAC,CAAC,EAAE;gBACzB,IAAI,YAAY,GAAG,kBAAkB,EAAE;oBACrC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,uCAAuC,CAAC,CAAC;oBAC1D,OAAO,IAAI,CAAC;iBACb;gBACD,iBAAiB,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC;gBACpC,YAAY,EAAE,CAAC;aAChB;YACD,iBAAiB,IAAI,MAAM,CAAC,aAAa,CAAC,iBAAiB,CAAC,CAAC,CAAC,CAAC,CAAC;QAClE,CAAC,CAAC,CAAC;QACH,kBAAkB,CAAC,IAAI,CAAC,iBAAiB,CAAC,CAAC;KAC5C;IACD,OAAO,EAAE,CAAC,MAAM,CAAC,WAAW,CAAC,kBAAkB,EAAE,kBAAkB,CAAC,CAAC;AACvE,CAAC;AAED,MAAM,UAAU,kBAAkB,CAAC,GAAc,EAAE,iBAAwB;IACzE,MAAM,KAAK,GAAG,GAAG,CAAC,IAAI,CAAC,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IACtC,MAAM,GAAG,GAAG,GAAG,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC;IACpC,MAAM,YAAY,GAAiB,WAAW,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;IAC3D,MAAM,YAAY,GAAG,qBAAqB,CAAC,iBAAiB,CAAC,CAAC;IAC9D,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,GAAG,CAAC,MAAM,EAAE,EAAE,CAAC,EAAE;QACnC,MAAM,aAAa,GAAG,GAAG,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;QACjC,MAAM,QAAQ,GAAG,YAAY,CAAC,aAAa,CAAC,CAAC;QAC7C,MAAM,cAAc,GAAG,EAAE,CAAC;QAC1B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,EAAE,CAAC,EAAE;YACxC,IAAI,QAAQ,CAAC,CAAC,CAAC,EAAE;gBACf,IAAI,CAAC,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,EAAE;oBAC9B,IAAI,CAAC,KAAK,CAAC,OAAO,CAAC,WAAW,QAAQ,CAAC,CAAC,CAAC,0DAA0D,CAAC,CAAC;oBACrG,OAAO,IAAI,CAAC;iBACb;gBACD,2CAA2C;gBAC3C,cAAc,CAAC,IAAI,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;aAC5E;SACF;QACD,QAAQ,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;KAC/B;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,MAAM,UAAU,wBAAwB,CAAC,IAAa,EAAE,iBAAwB;IAC9E,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC,IAAI,CAAC,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IAC9C,MAAM,GAAG,GAAG,IAAI,CAAC,MAAO,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC;IAC7C,MAAM,YAAY,GAAiB,WAAW,CAAC,KAAK,EAAE,GAAG,CAAC,CAAC;IAC3D,MAAM,YAAY,GAAG,qBAAqB,CAAC,iBAAiB,CAAC,CAAC;IAC9D,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAAC;IACjC,MAAM,QAAQ,GAAG,YAAY,CAAC,aAAa,CAAC,CAAC;IAC7C,MAAM,cAAc,GAAG,EAAE,CAAC;IAC1B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,CAAC,MAAM,EAAE,EAAE,CAAC,EAAE;QACxC,IAAI,QAAQ,CAAC,CAAC,CAAC,EAAE;YACf,IAAI,CAAC,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,EAAE;gBAC9B,IAAI,CAAC,KAAK,CAAC,OAAO,CAAC,WAAW,QAAQ,CAAC,CAAC,CAAC,0DAA0D,CAAC,CAAC;gBACrG,OAAO,IAAI,CAAC;aACb;YACD,cAAc,CAAC,IAAI,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,YAAY,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC5E;KACF;IACD,QAAQ,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;IAC9B,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,MAAM,UAAU,qBAAqB,CAAC,GAAU;IAC9C,MAAM,IAAI,GAAoC,EAAE,CAAC;IACjD,GAAG,CAAC,OAAO,CAAC,CAAC,EAAE,EAAE,EAAE;QACjB,IAAI,EAAE,CAAC,aAAa,CAAC,KAAK,SAAS,EAAE;YACnC,MAAM,aAAa,GAA2B,EAAE,CAAC;YACjD,gBAAgB,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;gBACjC,aAAa,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC,KAAK,CAAC,CAAC;YACnC,CAAC,CAAC,CAAC;YACH,IAAI,CAAC,EAAE,mCAAoB,CAAC,GAAG,aAAa,CAAC;SAC9C;IACH,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC;AAED,MAAM,UAAU,2BAA2B,CAAC,KAAmB;IAC7D,MAAM,SAAS,GAAG,EAAE,CAAC;IACrB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,QAAQ,EAAE,CAAC,EAAE,EAAE;QACvC,MAAM,OAAO,GAAoC,EAAE,CAAC;QACpD,MAAM,CAAC,IAAI,CAAC,qBAAqB,CAAC,CAAC,OAAO,CAAC,CAAC,GAAG,EAAE,EAAE;YACjD,IAAI,GAAG,sCAAuB,EAAE;gBAC9B,MAAM,aAAa,GAAG,KAAK,CAAC,GAAG,CAAC,qBAAqB,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;gBAC/D,OAAO,CAAC,GAAG,CAAC,GAAG,aAAa,KAAK,GAAG,CAAC,CAAC,CAAC,KAAK,CAAC,GAAG,CAAC,gBAAgB,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,aAAa,CAAC;aACvF;iBAAM,IAAI,GAAG,wCAAwB,EAAE;gBACtC,MAAM,OAAO,GAAG,KAAK,CAAC,GAAG,CAAC,qBAAqB,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;gBACrE,MAAM,WAAW,GAAU,EAAE,CAAC;gBAC9B,OAAO,CAAC,OAAO,CAAC,CAAC,CAAS,EAAE,EAAE;oBAC5B,MAAM,MAAM,GAAoC,EAAE,CAAC;oBACnD,MAAM,OAAO,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,CAAC;oBACpD,MAAM,UAAU,GAAG,CAAC,CAAC,KAAK,CAAC,YAAY,CAAE,CAAC,CAAC,CAAC,CAAC;oBAC7C,MAAM,uDAAgC,GAAG,OAAO,KAAK,GAAG,CAAC,CAAC,CAAC,MAAM,UAAU,MAAM,CAAC,CAAC,CAAC,OAAO,UAAU,GAAG,CAAC;oBACzG,MAAM,4CAAwB,GAAG,OAAO,KAAK,GAAG,CAAC,CAAC,CAAC,IAAI,UAAU,IAAI,CAAC,CAAC,CAAC,IAAI,UAAU,KAAK,CAAC;oBAC5F,MAAM,mDAA8B,GAAG,OAAO,KAAK,GAAG,CAAC,CAAC,CAAC,GAAG,C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@@ -1 +1 @@
|
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1
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-
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;
|
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1
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+
{"version":3,"file":"to-atomic-level.d.ts","sourceRoot":"","sources":["to-atomic-level.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAOtC,OAAO,EAAC,OAAO,EAAC,MAAM,UAAU,CAAC;AAsHjC,kHAAkH;AAClH,wBAAsB,cAAc,CAClC,EAAE,EAAE,EAAE,CAAC,SAAS,EAAE,WAAW,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,eAAe,EAAE,GAAG,EAAE,GACvE,OAAO,CAAC,IAAI,CAAC,CA+Df;AAuQD;YACY;AACZ,wBAAgB,cAAc,CAAC,aAAa,EAAE,GAAG,EAAE,GAAG,MAAM,EAAE,CAe7D;AA+/BD,wBAAsB,2BAA2B,CAAC,eAAe,EAAE,GAAG,EAAE,GAAG,OAAO,CAAC,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,GAAG,SAAS,CAAC,CA6BlH;AAED,oFAAoF;AACpF,wBAAgB,iBAAiB,CAAC,OAAO,EAAE,OAAO,GAAG,MAAM,CAmB1D;AAID;;;;;GAKG;AACH,wBAAgB,mBAAmB,CACjC,UAAU,EAAE,MAAM,EAAE,EAAE,oDAAoD;AAC1E,qBAAqB,EAAE;IAAE,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAA;CAAE,GAClD,MAAM,GAAG,IAAI,CAkBf"}
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@@ -11,8 +11,7 @@ var __awaiter = (this && this.__awaiter) || function (thisArg, _arguments, P, ge
|
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|
11
11
|
import * as grok from 'datagrok-api/grok';
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12
12
|
import * as DG from 'datagrok-api/dg';
|
|
13
13
|
import { HELM_CORE_FIELDS } from '../utils/const';
|
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14
|
-
import { getSplitter } from '../utils/macromolecule';
|
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15
|
-
// import {UnitsHandler} from '../utils/units-handler';
|
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14
|
+
import { getSplitter } from '../utils/macromolecule/utils';
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16
15
|
import { NotationConverter } from '../utils/notation-converter';
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17
16
|
import { errorToConsole } from '@datagrok-libraries/utils/src/to-console';
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18
17
|
// constants for parsing molfile V2000
|