@datagrok-libraries/bio 5.42.12 → 5.42.14
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 +13 -0
- package/package.json +4 -4
- package/src/helm/types.d.ts.map +1 -1
- package/src/monomer-works/lib-settings.d.ts +2 -2
- package/src/monomer-works/lib-settings.d.ts.map +1 -1
- package/src/monomer-works/lib-settings.js +4 -2
- package/src/monomer-works/lib-settings.js.map +1 -1
- package/src/monomer-works/types.d.ts +6 -0
- package/src/monomer-works/types.d.ts.map +1 -1
- package/src/types/index.d.ts +1 -0
- package/src/types/index.d.ts.map +1 -1
- package/src/types/index.js.map +1 -1
- package/src/types/input.d.ts +13 -0
- package/src/types/input.d.ts.map +1 -0
- package/src/types/input.js +17 -0
- package/src/types/input.js.map +1 -0
- package/src/utils/const.d.ts +11 -11
- package/src/utils/const.d.ts.map +1 -1
- package/src/utils/const.js.map +1 -1
- package/src/utils/macromolecule/monomers.d.ts +66 -0
- package/src/utils/macromolecule/monomers.d.ts.map +1 -0
- package/src/utils/macromolecule/monomers.js +230 -0
- package/src/utils/macromolecule/monomers.js.map +1 -0
- package/src/utils/macromolecule/types.d.ts +1 -1
- package/src/utils/macromolecule/types.d.ts.map +1 -1
- package/src/utils/monomer-ui.d.ts +31 -0
- package/src/utils/monomer-ui.d.ts.map +1 -0
- package/src/utils/monomer-ui.js +11 -0
- package/src/utils/monomer-ui.js.map +1 -0
- package/src/utils/seq-handler.d.ts +1 -1
- package/src/utils/seq-handler.d.ts.map +1 -1
- package/src/utils/seq-handler.js +4 -2
- package/src/utils/seq-handler.js.map +1 -1
package/CHANGELOG.md
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@@ -1,5 +1,18 @@
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# bio changelog
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## 5.42.14 (2024-09-04)
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### Bug fixes
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* Fix toAtomicLevel workers error DG is not defined
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* Fix SeqHandler.getHelm lost cycles, add tests`
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* Add options for SeqHandler.getHelm
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* Fix default monomer libs for PolyTool rules
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## 5.42.13 (2024-09-02)
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* Add interfaces for monomer management
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## 5.42.12 (2024-08-30)
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Add getHelm to SeqHandler and INotationProvider
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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": "5.42.
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"version": "5.42.14",
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"description": "Bio utilities, types supporting Macromolecule, Molecule3D data",
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"dependencies": {
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"@datagrok-libraries/chem-meta": "^1.2.5",
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"@datagrok-libraries/gridext": "^1.3.71",
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"@datagrok-libraries/ml": "^6.
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"@datagrok-libraries/utils": "^4.
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"@datagrok-libraries/ml": "^6.7.0",
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"@datagrok-libraries/utils": "^4.3.0",
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"@deck.gl/core": "8.8.12",
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"cash-dom": "latest",
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"datagrok-api": "^1.
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"datagrok-api": "^1.21.1",
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"dayjs": "latest",
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"fastest-levenshtein": "^1.0.16",
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"js-base64": "^3.7.5",
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package/src/helm/types.d.ts.map
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{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"
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{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EACV,QAAQ,EAAE,WAAW,EAAE,WAAW,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,cAAc,EAAE,cAAc,EACxG,MAAM,gDAAgD,CAAC;AAExD,OAAO,KAAK,EAAC,IAAI,EAAC,MAAM,2CAA2C,CAAC;AACpE,OAAO,KAAK,EAAC,OAAO,EAAC,MAAM,oDAAoD,CAAC;AAChF,OAAO,KAAK,EAAC,IAAI,EAAC,MAAM,2CAA2C,CAAC;AACpE,OAAO,KAAK,EAAC,GAAG,EAAC,MAAM,0CAA0C,CAAC;AAClE,OAAO,KAAK,EAAC,MAAM,EAAC,MAAM,oDAAoD,CAAC;AAE/E,OAAO,KAAK,EACV,QAAQ,EAAE,QAAQ,EAAE,OAAO,EAAE,UAAU,EAAE,UAAU,EACnD,iBAAiB,EAAE,gBAAgB,EAAE,cAAc,EAAE,iBAAiB,EAAE,aAAa,EACrF,gBAAgB,EACjB,MAAM,wDAAwD,CAAC;AAChE,OAAO,KAAK,EAAC,SAAS,EAAC,MAAM,+CAA+C,CAAC;AAC7E,OAAO,KAAK,EAAC,eAAe,EAAC,MAAM,0DAA0D,CAAC;AAC9F,OAAO,KAAK,EAAC,GAAG,EAAC,MAAM,8CAA8C,CAAC;AAGtE,OAAO,KAAK,EAAC,WAAW,EAAC,MAAM,2CAA2C,CAAC;AAC3E,OAAO,KAAK,EAAC,iBAAiB,EAAE,cAAc,EAAC,MAAM,4CAA4C,CAAC;AAClG,OAAO,KAAK,EAAC,OAAO,EAAC,MAAM,wDAAwD,CAAC;AACpF,OAAO,KAAK,EAAC,QAAQ,EAAC,MAAM,mDAAmD,CAAC;AAChF,OAAO,KAAK,EAAC,QAAQ,EAAE,SAAS,EAAC,MAAM,iDAAiD,CAAC;AAEzF,OAAO,EAAC,QAAQ,EAAE,WAAW,EAAE,WAAW,EAAE,gBAAgB,EAAC,CAAC;AAC9D,OAAO,EAAC,IAAI,EAAE,OAAO,EAAE,IAAI,EAAE,GAAG,EAAE,MAAM,EAAE,eAAe,EAAC,CAAC;AAE3D,OAAO,EAAC,QAAQ,EAAE,QAAQ,EAAE,OAAO,EAAE,UAAU,EAAE,UAAU,EAAC,CAAC;AAE7D,OAAO,EACL,iBAAiB,EAAE,cAAc,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,gBAAgB,EACxF,GAAG,EAAE,QAAQ,EAAE,cAAc,EAAE,iBAAiB,EACjD,CAAC;AAEF,OAAO,EAAC,QAAQ,EAAE,SAAS,EAAC,CAAC;AAC7B,OAAO,EAAC,SAAS,EAAE,cAAc,EAAE,iBAAiB,EAAE,OAAO,EAAC,CAAC;AAG/D,MAAM,WAAW,WAAW;IAC1B,WAAW,EAAE,WAAW,CAAC;IACzB,MAAM,EAAE,MAAM,CAAC;CAChB;AAED,MAAM,WAAW,cAAc;IAC7B,IAAI,MAAM,IAAI,UAAU,CAAC;IACzB,IAAI,IAAI,IAAI,cAAc,CAAC;IAE3B,YAAY,CAAC,KAAK,EAAE,MAAM,EAAE,MAAM,EAAE,MAAM,GAAG,IAAI,CAAC;CACnD;AAED,OAAO,EAAC,cAAc,EAAE,aAAa,EAAE,WAAW,EAAC,CAAC"}
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import { UserLibSettings } from './types';
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export declare const LIB_STORAGE_NAME
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export declare const LIB_PATH:
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export declare const LIB_STORAGE_NAME = "Libraries";
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export declare const LIB_PATH = "System:AppData/Bio/monomer-libraries/";
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export declare const SETS_STORAGE_NAME: string;
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export declare const SETS_PATH: string;
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export declare function getUserLibSettings(): Promise<UserLibSettings>;
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{"version":3,"file":"lib-settings.d.ts","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"AACA,OAAO,EAAC,eAAe,EAAC,MAAM,SAAS,CAAC;AAGxC,eAAO,MAAM,gBAAgB,
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{"version":3,"file":"lib-settings.d.ts","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"AACA,OAAO,EAAC,eAAe,EAAC,MAAM,SAAS,CAAC;AAGxC,eAAO,MAAM,gBAAgB,cAAc,CAAC;AAC5C,eAAO,MAAM,QAAQ,0CAA0C,CAAC;AAIhE,eAAO,MAAM,iBAAiB,EAAE,MAAuB,CAAC;AACxD,eAAO,MAAM,SAAS,EAAE,MAA2C,CAAC;AAIpE,wBAAsB,kBAAkB,IAAI,OAAO,CAAC,eAAe,CAAC,CAenE;AAED,wBAAsB,kBAAkB,CAAC,KAAK,EAAE,eAAe,GAAG,OAAO,CAAC,IAAI,CAAC,CAM9E;AAED,oCAAoC;AACpC,wBAAsB,0BAA0B,IAAI,OAAO,CAAC,IAAI,CAAC,CAEhE"}
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// -- Monomer libraries --
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export const LIB_STORAGE_NAME = 'Libraries';
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export const LIB_PATH = 'System:AppData/Bio/monomer-libraries/';
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const LIB_SETTINGS_FOR_TESTS = { explicit: ['HELMCoreLibrary.json'], exclude: [] };
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const LIB_SETTINGS_FOR_TESTS = { explicit: ['HELMCoreLibrary.json', 'polytool-lib.json'], exclude: [], duplicateMonomerPreferences: {} };
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export const SETS_STORAGE_NAME = 'Monomer Sets';
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export const SETS_PATH = 'System:AppData/Bio/monomer-sets/';
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let userLibSettingsPromise = Promise.resolve();
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let res;
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userLibSettingsPromise = userLibSettingsPromise.then(async () => {
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const resStr = await grok.dapi.userDataStorage.getValue(LIB_STORAGE_NAME, 'Settings', true);
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res = resStr ? JSON.parse(resStr) : { exclude: [], explicit: [] };
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res = resStr ? JSON.parse(resStr) : { exclude: [], explicit: [], duplicateMonomerPreferences: {} };
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// Fix empty object returned in case there is no settings stored for user
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res.exclude = res.exclude instanceof Array ? res.exclude : [];
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res.explicit = res.explicit instanceof Array ? res.explicit : [];
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res.duplicateMonomerPreferences = res.duplicateMonomerPreferences instanceof Object ?
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res.duplicateMonomerPreferences : {};
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});
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{"version":3,"file":"lib-settings.js","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAG1C,0BAA0B;AAC1B,MAAM,CAAC,MAAM,gBAAgB,
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{"version":3,"file":"lib-settings.js","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAG1C,0BAA0B;AAC1B,MAAM,CAAC,MAAM,gBAAgB,GAAG,WAAW,CAAC;AAC5C,MAAM,CAAC,MAAM,QAAQ,GAAG,uCAAuC,CAAC;AAChE,MAAM,sBAAsB,GAC1B,EAAC,QAAQ,EAAE,CAAC,sBAAsB,EAAE,mBAAmB,CAAC,EAAE,OAAO,EAAE,EAAE,EAAE,2BAA2B,EAAE,EAAE,EAAC,CAAC;AAE1G,MAAM,CAAC,MAAM,iBAAiB,GAAW,cAAc,CAAC;AACxD,MAAM,CAAC,MAAM,SAAS,GAAW,kCAAkC,CAAC;AAEpE,IAAI,sBAAsB,GAAkB,OAAO,CAAC,OAAO,EAAE,CAAC;AAE9D,MAAM,CAAC,KAAK,UAAU,kBAAkB;IACtC,IAAI,GAAoB,CAAC;IACzB,sBAAsB,GAAG,sBAAsB,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE;QAC9D,MAAM,MAAM,GAAW,MAAM,IAAI,CAAC,IAAI,CAAC,eAAe,CAAC,QAAQ,CAAC,gBAAgB,EAAE,UAAU,EAAE,IAAI,CAAC,CAAC;QACpG,GAAG,GAAG,MAAM,CAAC,CAAC,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,EAAC,OAAO,EAAE,EAAE,EAAE,QAAQ,EAAE,EAAE,EAAE,2BAA2B,EAAE,EAAE,EAAC,CAAC;QAEjG,yEAAyE;QACzE,GAAG,CAAC,OAAO,GAAG,GAAG,CAAC,OAAO,YAAY,KAAK,CAAC,CAAC,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE,CAAC;QAC9D,GAAG,CAAC,QAAQ,GAAG,GAAG,CAAC,QAAQ,YAAY,KAAK,CAAC,CAAC,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,CAAC;QACjE,GAAG,CAAC,2BAA2B,GAAG,GAAG,CAAC,2BAA2B,YAAY,MAAM,CAAC,CAAC;YACnF,GAAG,CAAC,2BAA2B,CAAC,CAAC,CAAC,EAAE,CAAC;QACvC,OAAO,CAAC,KAAK,CAAC,8BAA8B,IAAI,CAAC,SAAS,CAAC,GAAG,EAAE,SAAS,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;IACnF,CAAC,CAAC,CAAC;IACH,MAAM,sBAAsB,CAAC;IAC7B,OAAO,GAAI,CAAC;AACd,CAAC;AAED,MAAM,CAAC,KAAK,UAAU,kBAAkB,CAAC,KAAsB;IAC7D,sBAAsB,GAAG,sBAAsB,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE;QAC9D,OAAO,CAAC,KAAK,CAAC,8BAA8B,IAAI,CAAC,SAAS,CAAC,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC;QACnF,MAAM,IAAI,CAAC,IAAI,CAAC,eAAe,CAAC,SAAS,CAAC,gBAAgB,EAAE,UAAU,EAAE,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,EAAE,IAAI,CAAC,CAAC;IACvG,CAAC,CAAC,CAAC;IACH,MAAM,sBAAsB,CAAC;AAC/B,CAAC;AAED,oCAAoC;AACpC,MAAM,CAAC,KAAK,UAAU,0BAA0B;IAC9C,MAAM,kBAAkB,CAAC,sBAAsB,CAAC,CAAC;AACnD,CAAC"}
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/** Libraries might contain different monomers for same symbol. Object for monomer symbol to library name of choice*/
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duplicateMonomerPreferences: {
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[polymerType: string]: {
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[monomerSymbol: string]: string;
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};
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};
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};
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/** Stores necessary data about atoms of a monomer parsed from Molfile */
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{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AACA,MAAM,WAAW,WAAW;IACxB,MAAM,EAAE,MAAM,CAAC;IACf,CAAC,GAAG,EAAE,MAAM,GAAG,GAAG,CAAC;CACtB;AAED,4DAA4D;AAC5D,MAAM,MAAM,eAAe,GAAG;IAC5B,OAAO,EAAE,MAAM,EAAE,CAAC;IAClB,QAAQ,EAAE,MAAM,EAAE,CAAC;
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{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AACA,MAAM,WAAW,WAAW;IACxB,MAAM,EAAE,MAAM,CAAC;IACf,CAAC,GAAG,EAAE,MAAM,GAAG,GAAG,CAAC;CACtB;AAED,4DAA4D;AAC5D,MAAM,MAAM,eAAe,GAAG;IAC5B,OAAO,EAAE,MAAM,EAAE,CAAC;IAClB,QAAQ,EAAE,MAAM,EAAE,CAAC;IACnB,qHAAqH;IACrH,2BAA2B,EAAE;QAAC,CAAC,WAAW,EAAE,MAAM,GAAG;YAAC,CAAC,aAAa,EAAE,MAAM,GAAG,MAAM,CAAA;SAAC,CAAA;KAAC,CAAA;CACxF,CAAA;AAED,yEAAyE;AACzE,MAAM,MAAM,KAAK,GAAG;IAChB,0CAA0C;IAC1C,SAAS,EAAE,MAAM,EAAE,CAAC;IACpB,+CAA+C;IAC/C,CAAC,EAAE,YAAY,CAAC;IAChB,CAAC,EAAE,YAAY,CAAC;IAChB,6CAA6C;IAC7C,MAAM,EAAE,MAAM,EAAE,CAAC;CAClB,CAAA;AAEH,yEAAyE;AACzE,MAAM,MAAM,KAAK,GAAG;IAChB,qDAAqD;IACrD,SAAS,EAAE,WAAW,CAAC;IACvB,2DAA2D;IAC3D,SAAS,EAAE,MAAM,EAAE,EAAE,CAAC;IACtB;gEAC4D;IAC5D,iBAAiB,EAAE,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;IACvC,6CAA6C;IAC7C,MAAM,EAAE,GAAG,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;CAC/B,CAAA;AAED,sFAAsF;AACtF,MAAM,MAAM,eAAe,GAAG;IAC1B;oDACgD;IAChD,aAAa,EAAE,MAAM,EAAE,CAAC;IACxB,qFAAqF;IACrF,MAAM,EAAE,MAAM,EAAE,CAAC;IACjB,2EAA2E;IAC3E,aAAa,EAAE,MAAM,EAAE,GAAG,IAAI,CAAC;IAC/B,yEAAyE;IACzE,WAAW,EAAE,MAAM,EAAE,GAAG,IAAI,CAAA;CAC/B,CAAA;AAED,MAAM,MAAM,QAAQ,GAAG;IACnB,KAAK,EAAE,KAAK,CAAC;IACb,KAAK,EAAE,KAAK,CAAC;IACb,IAAI,EAAE,eAAe,CAAC;IACtB,WAAW,CAAC,EAAE,MAAM,EAAE,CAAA;CACzB,CAAA;AAED,MAAM,MAAM,KAAK,GAAG;IAChB,CAAC,EAAE,MAAM,CAAC;IACV,CAAC,EAAE,MAAM,CAAA;CACZ,CAAA;AAED,sEAAsE;AACtE,MAAM,MAAM,aAAa,GAAG;IACxB,CAAC,EAAE,MAAM,CAAC;IACV,SAAS,EAAE,MAAM,CAAC;IAClB,SAAS,EAAE,MAAM,CAAC;IAClB,qBAAqB,EAAE,MAAM,EAAE,CAAC;IAChC,kBAAkB,EAAE,MAAM,CAAC;IAC3B,mBAAmB,EAAE,MAAM,EAAE,CAAC;IAC9B,gBAAgB,EAAE,MAAM,CAAC;IACzB,UAAU,EAAE,MAAM,CAAC;CAEtB,CAAA;AAED,sEAAsE;AACtE,MAAM,MAAM,aAAa,GAAG;IACxB,KAAK,EAAE,QAAQ,GAAG,IAAI,CAAC;IACvB,SAAS,EAAE,QAAQ,GAAG,IAAI,CAAC;IAC3B,SAAS,EAAE,MAAM,CAAC;IAClB,SAAS,EAAE,MAAM,CAAC;IAClB,SAAS,EAAE,MAAM,CAAC;CACrB,CAAA;AAED,sDAAsD;AACtD,MAAM,MAAM,aAAa,GAAG;IACxB,KAAK,EAAE,MAAM,GAAG,IAAI,CAAA;CACvB,CAAA"}
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package/src/types/index.d.ts
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toJSON(): Monomer[];
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/** Summary string with lib monomer count by type
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package/src/types/index.d.ts.map
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-
{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAEhC,OAAO,EAAC,QAAQ,EAAE,iBAAiB,EAAE,cAAc,EAAE,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AACpG,OAAO,EACL,mBAAmB,IAAI,GAAG,EAC1B,kBAAkB,IAAI,GAAG,EAAE,oBAAoB,IAAI,GAAG,EAAE,iBAAiB,EAC1E,MAAM,gBAAgB,CAAC;AAGxB,MAAM,MAAM,MAAM,GAAG;IACnB,CAAC,GAAG,CAAC,gBAAgB,CAAC,EAAE,MAAM,CAAC;IAC/B,CAAC,GAAG,CAAC,YAAY,CAAC,EAAE,MAAM,CAAC;IAC3B,CAAC,GAAG,CAAC,cAAc,CAAC,EAAE,MAAM,CAAC;IAC7B,CAAC,GAAG,CAAC,KAAK,CAAC,EAAE,MAAM,CAAC;CACrB,CAAA;AAED,wFAAwF;AACxF,MAAM,MAAM,OAAO,GAAG;IACpB,CAAC,GAAG,CAAC,MAAM,CAAC,EAAE,MAAM,CAAC;IACrB,CAAC,GAAG,CAAC,IAAI,CAAC,EAAE,MAAM,CAAC;IACnB,CAAC,GAAG,CAAC,OAAO,CAAC,EAAE,MAAM,CAAC;IACtB,CAAC,GAAG,CAAC,MAAM,CAAC,EAAE,MAAM,CAAC;IACrB,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC;IACjB,CAAC,GAAG,CAAC,OAAO,CAAC,EAAE,MAAM,EAAE,CAAC;IACxB,CAAC,GAAG,CAAC,MAAM,CAAC,EAAE,MAAM,CAAC;IACrB,CAAC,GAAG,CAAC,YAAY,CAAC,EAAE,WAAW,CAAC;IAChC,CAAC,GAAG,CAAC,YAAY,CAAC,EAAE,WAAW,CAAC;IAChC,CAAC,GAAG,CAAC,WAAW,CAAC,EAAE,MAAM,GAAG,IAAI,CAAC;IACjC,CAAC,GAAG,CAAC,cAAc,CAAC,CAAC,EAAE,MAAM,CAAC;IAC9B,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,EAAE;QAAE,CAAC,QAAQ,EAAE,MAAM,GAAG,GAAG,CAAA;KAAE,CAAC;IAEzC,GAAG,CAAC,EAAE,WAAW,CAAC;IAClB,GAAG,CAAC,EAAE,iBAAiB,CAAC;CACzB,CAAC;AAEF,MAAM,WAAW,gBAAgB;IAC/B,MAAM,EAAE,MAAM,CAAC;IACf,MAAM,EAAE,MAAM,CAAC;IACf,KAAK,EAAE,MAAM,CAAC;CACf;AAED,MAAM,WAAW,YAAY;IAC3B,IAAI,GAAG,IAAI,WAAW,CAAC;IACvB,IAAI,MAAM,IAAI,MAAM,CAAC;CACtB;AAED,MAAM,WAAW,sBAAsB;IACrC,IAAI,MAAM,IAAI,MAAM,CAAC;IACrB,IAAI,WAAW,IAAI,WAAW,CAAC;IAC/B,IAAI,WAAW,IAAI,WAAW,CAAC;IAC/B,IAAI,YAAY,IAAI,gBAAgB,EAAE,CAAC;IAEvC,IAAI,QAAQ,IAAI,OAAO,EAAE,CAAC;CAC3B;AAED,MAAM,WAAW,WAAW;IAC1B,IAAI,MAAM,IAAI,MAAM,GAAG,SAAS,CAAC;IACjC,IAAI,KAAK,IAAI,MAAM,GAAG,SAAS,CAAC;IAEhC,IAAI,WAAW,IAAI,MAAM,CAAC;IAC1B,IAAI,YAAY,IAAI,sBAAsB,EAAE,CAAC;CAC9C;AAED,MAAM,MAAM,qBAAqB,GAAG;IAAE,CAAC,WAAW,EAAE,MAAM,GAAG,MAAM,CAAA;CAAE,CAAC;AAEtE,MAAM,WAAW,WAAW;IAC1B,IAAI,MAAM,IAAI,MAAM,GAAG,SAAS,CAAC;IACjC,IAAI,KAAK,IAAI,MAAM,GAAG,SAAS,CAAC;IAGhC,UAAU,CAAC,WAAW,EAAE,WAAW,GAAG,IAAI,EAAE,aAAa,EAAE,MAAM,GAAG,OAAO,GAAG,IAAI,CAAC;IACnF,iBAAiB,CAAC,WAAW,EAAE,WAAW,EAAE,aAAa,EAAE,MAAM,GAAG,OAAO,CAAC;IAC5E,2BAA2B,CAAC,WAAW,EAAE,WAAW,GAAG;QAAE,CAAC,aAAa,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,GAAG,IAAI,CAAC;IAClG,yBAAyB,CAAC,YAAY,EAAE,MAAM,EAAE,WAAW,EAAE,WAAW,EAAE,OAAO,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,CAAC;IACtG,uBAAuB,CAAC,WAAW,EAAE,WAAW,GAAG,MAAM,EAAE,CAAC;IAC5D,eAAe,IAAI,WAAW,EAAE,CAAC;IACjC,MAAM,CAAC,GAAG,EAAE,WAAW,GAAG,IAAI,CAAC;IAC/B,MAAM,IAAI,OAAO,EAAE,CAAC;IACpB,IAAI,SAAS,IAAI,UAAU,CAAC,GAAG,CAAC,CAAC;IAEjC;qDACiD;IACjD,UAAU,IAAI,MAAM,CAAC;IAErB,6CAA6C;IAC7C,aAAa,IAAI,qBAAqB,CAAC;IAEvC,0DAA0D;IAC1D,YAAY,IAAI,EAAE,CAAC,SAAS,CAAC;IAE7B,UAAU,CAAC,WAAW,EAAE,WAAW,EAAE,aAAa,EAAE,MAAM,GAAG,WAAW,CAAC;IAGzE,aAAa,CAAC,IAAI,EAAE,QAAQ,GAAG,cAAc,GAAG,IAAI,CAAC;CACtD;AAED,eAAO,MAAM,oBAAoB;;;;;CAKhC,CAAC"}
|
package/src/types/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.js","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AASA,OAAO,EAAC,QAAQ,EAAC,MAAM,wBAAwB,CAAC;AAyFhD,MAAM,CAAC,MAAM,oBAAoB,GAAG;IAClC,CAAC,QAAQ,CAAC,GAAG,CAAC,mCAAuB;IACrC,CAAC,QAAQ,CAAC,GAAG,CAAC,mCAAuB;IACrC,CAAC,QAAQ,CAAC,EAAE,CAAC,2CAA2B;IACxC,CAAC,QAAQ,CAAC,EAAE,CAAC,2CAA2B;CACzC,CAAC"}
|
|
@@ -0,0 +1,13 @@
|
|
|
1
|
+
import * as ui from 'datagrok-api/ui';
|
|
2
|
+
import * as DG from 'datagrok-api/dg';
|
|
3
|
+
export declare class InputColumnBase extends DG.InputBase<DG.Column | null> {
|
|
4
|
+
private readonly options?;
|
|
5
|
+
constructor(name: string, options?: ui.input.IColumnInputInitOptions<DG.Column>);
|
|
6
|
+
setColumnInputTable(table?: DG.DataFrame): void;
|
|
7
|
+
}
|
|
8
|
+
declare module 'datagrok-api/ui' {
|
|
9
|
+
namespace input {
|
|
10
|
+
function column2(name: string, options?: ui.input.IColumnInputInitOptions<DG.Column>): InputColumnBase;
|
|
11
|
+
}
|
|
12
|
+
}
|
|
13
|
+
//# sourceMappingURL=input.d.ts.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"input.d.ts","sourceRoot":"","sources":["input.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,qBAAa,eAAgB,SAAQ,EAAE,CAAC,SAAS,CAAC,EAAE,CAAC,MAAM,GAAG,IAAI,CAAC;IAEjE,OAAO,CAAC,QAAQ,CAAC,OAAO,CAAC,CAA8C;gBAE3D,IAAI,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,EAAE,CAAC,KAAK,CAAC,uBAAuB,CAAC,EAAE,CAAC,MAAM,CAAC;IAM/E,mBAAmB,CAAC,KAAK,CAAC,EAAE,EAAE,CAAC,SAAS,GAAG,IAAI;CAGhD;AAED,OAAO,QAAQ,iBAAiB,CAAC;IAC/B,UAAU,KAAK,CAAC;QACd,SAAS,OAAO,CAAC,IAAI,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,EAAE,CAAC,KAAK,CAAC,uBAAuB,CAAC,EAAE,CAAC,MAAM,CAAC,GAAG,eAAe,CAAC;KACxG;CACF"}
|
|
@@ -0,0 +1,17 @@
|
|
|
1
|
+
import * as ui from 'datagrok-api/ui';
|
|
2
|
+
import * as DG from 'datagrok-api/dg';
|
|
3
|
+
export class InputColumnBase extends DG.InputBase {
|
|
4
|
+
constructor(name, options) {
|
|
5
|
+
const base = ui.input.column(name, options);
|
|
6
|
+
super(base.dart, options?.onValueChanged);
|
|
7
|
+
this.options = options;
|
|
8
|
+
}
|
|
9
|
+
setColumnInputTable(table) {
|
|
10
|
+
ui.input.setColumnInputTable(this, table, this.options?.filter);
|
|
11
|
+
}
|
|
12
|
+
}
|
|
13
|
+
ui.input.column2 = function (name, options) {
|
|
14
|
+
const res = new InputColumnBase(name, options);
|
|
15
|
+
return res;
|
|
16
|
+
};
|
|
17
|
+
//# sourceMappingURL=input.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"input.js","sourceRoot":"","sources":["input.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,MAAM,OAAO,eAAgB,SAAQ,EAAE,CAAC,SAA2B;IAIjE,YAAY,IAAY,EAAE,OAAqD;QAC7E,MAAM,IAAI,GAAG,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,IAAI,EAAE,OAAO,EAAE,cAAc,CAAC,CAAC;QAC1C,IAAI,CAAC,OAAO,GAAG,OAAO,CAAC;IACzB,CAAC;IAED,mBAAmB,CAAC,KAAoB;QACtC,EAAE,CAAC,KAAK,CAAC,mBAAmB,CAAC,IAAI,EAAE,KAAM,EAAE,IAAI,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;IACnE,CAAC;CACF;AAQD,EAAE,CAAC,KAAK,CAAC,OAAO,GAAG,UAAS,IAAY,EAAE,OAAqD;IAC7F,MAAM,GAAG,GAAG,IAAI,eAAe,CAAC,IAAI,EAAE,OAAO,CAAC,CAAC;IAC/C,OAAO,GAAG,CAAC;AACb,CAAC,CAAC"}
|
package/src/utils/const.d.ts
CHANGED
|
@@ -58,17 +58,17 @@ export declare const jsonSdfMonomerLibDict: {
|
|
|
58
58
|
symbol: string;
|
|
59
59
|
};
|
|
60
60
|
export declare const DUMMY_MONOMER: {
|
|
61
|
-
monomerType: MonomerType;
|
|
62
|
-
smiles:
|
|
63
|
-
name:
|
|
64
|
-
author:
|
|
65
|
-
molfile:
|
|
66
|
-
naturalAnalog:
|
|
67
|
-
rgroups: RGroup[];
|
|
68
|
-
createDate: null;
|
|
69
|
-
id:
|
|
70
|
-
polymerType: PolymerType;
|
|
71
|
-
symbol:
|
|
61
|
+
readonly monomerType: MonomerType;
|
|
62
|
+
readonly smiles: "";
|
|
63
|
+
readonly name: "";
|
|
64
|
+
readonly author: "Datagrok";
|
|
65
|
+
readonly molfile: "";
|
|
66
|
+
readonly naturalAnalog: "";
|
|
67
|
+
readonly rgroups: RGroup[];
|
|
68
|
+
readonly createDate: null;
|
|
69
|
+
readonly id: 0;
|
|
70
|
+
readonly polymerType: PolymerType;
|
|
71
|
+
readonly symbol: "";
|
|
72
72
|
};
|
|
73
73
|
export declare const MONOMER_ENCODE_MIN = 256;
|
|
74
74
|
export declare const MONOMER_ENCODE_MAX = 1034;
|
package/src/utils/const.d.ts.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"const.d.ts","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"const.d.ts","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"AAAA,OAAO,EAAC,WAAW,EAAE,WAAW,EAAC,MAAM,eAAe,CAAC;AACvD,OAAO,EAAC,YAAY,EAAE,YAAY,EAAC,MAAM,gBAAgB,CAAC;AAE1D,OAAO,iBAAiB,GAAG,YAAY,CAAC;AACxC,OAAO,iBAAiB,GAAG,YAAY,CAAC;AACxC,OAAO,EAAC,MAAM,EAAC,MAAM,UAAU,CAAC;AAEhC,OAAO,EAAC,iBAAiB,EAAE,iBAAiB,EAAC,CAAC;AAE9C;uFACuF;AACvF,0BAAkB,mBAAmB;IACnC,MAAM,WAAW;IACjB,IAAI,SAAS;IACb,OAAO,YAAY;IACnB,MAAM,WAAW;IACjB,EAAE,OAAO;IACT,OAAO,YAAY;IACnB,MAAM,WAAW;IACjB,YAAY,gBAAgB;IAC5B,YAAY,gBAAgB;IAC5B,WAAW,eAAe;CAC3B;AAGD,0BAAkB,kBAAkB;IAClC,gBAAgB,mBAAmB;IAEnC,0BAA0B,mBAAmB;IAC7C,YAAY,gBAAgB;IAC5B,cAAc,iBAAiB;IAC/B,KAAK,UAAU;CAChB;AAED,0BAAkB,oBAAoB;IACpC,cAAc,kBAAkB;IAChC,IAAI,SAAS;CACd;AAGD,0BAAkB,WAAW;IAC3B,YAAY,gBAAgB;IAC5B,MAAM,WAAW;IACjB,IAAI,SAAS;IACb,MAAM,WAAW;IACjB,OAAO,YAAY;IACnB,cAAc,kBAAkB;IAChC,OAAO,YAAY;IACnB,WAAW,eAAe;IAC1B,EAAE,OAAO;IACT,YAAY,gBAAgB;IAC5B,MAAM,WAAW;CAClB;AAGD,eAAO,MAAM,gBAAgB,eAO5B,CAAC;AAEF,eAAO,MAAM,gBAAgB,gBAAgB,CAAC;AAG9C,eAAO,MAAM,qBAAqB;;;;;;;;;;;;CAYjC,CAAC;AAEF,eAAO,MAAM,aAAa;0BACK,WAAW;;;;;;sBAMvB,MAAM,EAAE;;;0BAGG,WAAW;;CAE/B,CAAC;AAGX,eAAO,MAAM,kBAAkB,MAAQ,CAAC;AACxC,eAAO,MAAM,kBAAkB,OAAQ,CAAC;AAExC,eAAO,MAAM,aAAa,MAAM,CAAC;AACjC,eAAO,MAAM,kBAAkB,MAAM,CAAC;AACtC,eAAO,MAAM,gBAAgB,MAAM,CAAC;AACpC,eAAO,MAAM,oBAAoB,QAGhC,CAAC"}
|
package/src/utils/const.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"const.js","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"const.js","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"AAsDA,oEAAoE;AACpE,MAAM,CAAC,MAAM,gBAAgB,GAAG;;;;;IAK9B,2EAA2E;IAC3E,YAAY;CACb,CAAC;AAEF,MAAM,CAAC,MAAM,gBAAgB,GAAG,aAAa,CAAC;AAE9C,wDAAwD;AACxD,MAAM,CAAC,MAAM,qBAAqB,GAAG;IACnC,aAAa,EAAE,IAAI,EAAE,cAAc;IACnC,QAAQ,EAAE,IAAI;IACd,MAAM,EAAE,MAAM;IACd,QAAQ,EAAE,IAAI;IACd,SAAS,EAAE,UAAU;IACrB,eAAe,EAAE,0BAA0B;IAC3C,SAAS,EAAE,aAAa;IACxB,YAAY,EAAE,IAAI;IAClB,IAAI,EAAE,IAAI;IACV,aAAa,EAAE,aAAa;IAC5B,QAAQ,EAAE,aAAa;CACxB,CAAC;AAEF,MAAM,CAAC,MAAM,aAAa,GAAG;IAC3B,aAAa,EAAE,UAAyB;IACxC,QAAQ,EAAE,EAAE;IACZ,MAAM,EAAE,EAAE;IACV,QAAQ,EAAE,UAAU;IACpB,SAAS,EAAE,EAAE;IACb,eAAe,EAAE,EAAE;IACnB,SAAS,EAAE,EAAc;IACzB,YAAY,EAAE,IAAI;IAClB,IAAI,EAAE,CAAC;IACP,aAAa,EAAE,SAAwB;IACvC,QAAQ,EAAE,EAAE;CACJ,CAAC;AAEX,gEAAgE;AAChE,MAAM,CAAC,MAAM,kBAAkB,GAAG,KAAK,CAAC;AACxC,MAAM,CAAC,MAAM,kBAAkB,GAAG,KAAK,CAAC;AAExC,MAAM,CAAC,MAAM,aAAa,GAAG,GAAG,CAAC;AACjC,MAAM,CAAC,MAAM,kBAAkB,GAAG,GAAG,CAAC;AACtC,MAAM,CAAC,MAAM,gBAAgB,GAAG,GAAG,CAAC;AACpC,MAAM,CAAC,MAAM,oBAAoB,GAAG,IAAI,MAAM,CAC5C,IAAI,aAAa,GAAG,kBAAkB,eAAe,gBAAgB,GAAG,EACxE,GAAG,CACJ,CAAC"}
|
|
@@ -0,0 +1,66 @@
|
|
|
1
|
+
import BitArray from '@datagrok-libraries/utils/src/bit-array';
|
|
2
|
+
export declare const naturalMonomers: {
|
|
3
|
+
RNA: {
|
|
4
|
+
A: string;
|
|
5
|
+
C: string;
|
|
6
|
+
G: string;
|
|
7
|
+
T: string;
|
|
8
|
+
U: string;
|
|
9
|
+
};
|
|
10
|
+
PEPTIDE: {
|
|
11
|
+
A: string;
|
|
12
|
+
C: string;
|
|
13
|
+
D: string;
|
|
14
|
+
E: string;
|
|
15
|
+
F: string;
|
|
16
|
+
G: string;
|
|
17
|
+
H: string;
|
|
18
|
+
I: string;
|
|
19
|
+
K: string;
|
|
20
|
+
L: string;
|
|
21
|
+
M: string;
|
|
22
|
+
N: string;
|
|
23
|
+
P: string;
|
|
24
|
+
Q: string;
|
|
25
|
+
R: string;
|
|
26
|
+
S: string;
|
|
27
|
+
T: string;
|
|
28
|
+
V: string;
|
|
29
|
+
W: string;
|
|
30
|
+
Y: string;
|
|
31
|
+
};
|
|
32
|
+
};
|
|
33
|
+
export declare const naturalMonomerFps: {
|
|
34
|
+
RNA: {
|
|
35
|
+
A: BitArray;
|
|
36
|
+
C: BitArray;
|
|
37
|
+
G: BitArray;
|
|
38
|
+
T: BitArray;
|
|
39
|
+
U: BitArray;
|
|
40
|
+
};
|
|
41
|
+
PEPTIDE: {
|
|
42
|
+
A: BitArray;
|
|
43
|
+
C: BitArray;
|
|
44
|
+
D: BitArray;
|
|
45
|
+
E: BitArray;
|
|
46
|
+
F: BitArray;
|
|
47
|
+
G: BitArray;
|
|
48
|
+
H: BitArray;
|
|
49
|
+
I: BitArray;
|
|
50
|
+
K: BitArray;
|
|
51
|
+
L: BitArray;
|
|
52
|
+
M: BitArray;
|
|
53
|
+
N: BitArray;
|
|
54
|
+
P: BitArray;
|
|
55
|
+
Q: BitArray;
|
|
56
|
+
R: BitArray;
|
|
57
|
+
S: BitArray;
|
|
58
|
+
T: BitArray;
|
|
59
|
+
V: BitArray;
|
|
60
|
+
W: BitArray;
|
|
61
|
+
Y: BitArray;
|
|
62
|
+
};
|
|
63
|
+
};
|
|
64
|
+
export declare function getMorganFingerprint(molString: string): Promise<BitArray | null | undefined>;
|
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65
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+
export declare function mostSimilarNaturalAnalog(molString: string, monomerType: string, threshold?: number): Promise<string | null>;
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66
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//# sourceMappingURL=monomers.d.ts.map
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@@ -0,0 +1 @@
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1
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{"version":3,"file":"monomers.d.ts","sourceRoot":"","sources":["monomers.ts"],"names":[],"mappings":"AAEA,OAAO,QAAQ,MAAM,yCAAyC,CAAC;AA0Q/D,eAAO,MAAM,eAAe;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;CAG3B,CAAC;AAEF,eAAO,MAAM,iBAAiB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;CAG7B,CAAC;AAEF,wBAAsB,oBAAoB,CAAC,SAAS,EAAE,MAAM,wCAc3D;AAED,wBAAsB,wBAAwB,CAAC,SAAS,EAAE,MAAM,EAAE,WAAW,EAAE,MAAM,EAAE,SAAS,SAAI,0BAgBnG"}
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@@ -0,0 +1,230 @@
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1
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+
import * as DG from 'datagrok-api/dg';
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2
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+
import BitArray from '@datagrok-libraries/utils/src/bit-array';
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3
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+
import { tanimotoSimilarity } from '@datagrok-libraries/ml/src/distance-metrics-methods';
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4
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+
const naturalAASmiles = {
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5
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+
A: 'C[C@H](N)C(=O)O',
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6
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C: 'N[C@@H](CS)C(=O)O',
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7
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D: 'N[C@@H](CC(=O)O)C(=O)O',
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8
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+
E: 'N[C@@H](CCC(=O)O)C(=O)O',
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9
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F: 'N[C@@H](Cc1ccccc1)C(=O)O',
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10
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+
G: 'NCC(=O)O',
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11
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+
H: 'N[C@@H](Cc1cnc[nH]1)C(=O)O',
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12
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+
I: 'CC[C@H](C)[C@H](N)C(=O)O',
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13
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+
K: 'NCCCC[C@H](N)C(=O)O',
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14
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+
L: 'CC(C)C[C@H](N)C(=O)O',
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15
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+
M: 'CSCC[C@H](N)C(=O)O',
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16
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+
N: 'NC(=O)C[C@H](N)C(=O)O',
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17
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+
P: 'O=C(O)[C@@H]1CCCN1',
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18
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+
Q: 'NC(=O)CC[C@H](N)C(=O)O',
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19
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R: 'N=C(N)NCCC[C@H](N)C(=O)O',
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20
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+
S: 'N[C@@H](CO)C(=O)O',
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21
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+
T: 'C[C@@H](O)[C@H](N)C(=O)O',
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22
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+
V: 'CC(C)[C@H](N)C(=O)O',
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23
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+
W: 'N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O',
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24
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+
Y: 'N[C@@H](Cc1ccc(O)cc1)C(=O)O',
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25
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+
}; // canonical smiles of canonical amino acids
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26
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+
const naturalAAFps = {
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27
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+
A: new BitArray(new Uint32Array([
|
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28
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+
2, 0, 0, 0, 16, 0, 0, 0, 134217728, 0, 0, 0, 32, 0, 33554432, 0, 0, 0, 0,
|
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29
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+
0, 1024, 0, 0, 0, 262144, 128, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 524288, 0, 0,
|
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30
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+
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1048576, 0,
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31
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+
536870912, 0, 0, 0, 0,
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32
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+
]), 2048),
|
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33
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+
C: new BitArray(new Uint32Array([
|
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34
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+
2, 0, 65536, 0, 0, 0, 0, 32, 0, 0, 2, 0, 32, 0, 0, 0, 0, 0, 0, 0, 1024, 0,
|
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35
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+
0, 0, 262144, 128, 0, 0, 0, 0, 0, 0, 0, 65536, 0, 0, 524288, 0, 0, 0, 0,
|
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36
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+
0, 0, 0, 524288, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34603008, 0,
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37
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+
536870912, 64, 0, 0, 0,
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38
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+
]), 2048),
|
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39
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+
D: new BitArray(new Uint32Array([
|
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40
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+
2, 0, 65600, 0, 0, 0, 0, 0, 0, 0, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0, 1024, 0,
|
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41
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+
0, 0, 262400, 128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 2097152, 524288, 0, 0, 0,
|
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42
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+
1024, 0, 0, 0, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 512, 0, 0, 34603008, 0,
|
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43
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+
536870912, 0, 0, 0, 0,
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44
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+
]), 2048),
|
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45
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+
E: new BitArray(new Uint32Array([
|
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46
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+
2, 0, 65536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0, 1024, 0,
|
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47
|
+
0, 8, 262144, 128, 0, 0, 16, 134217728, 0, 0, 0, 0, 0, 0, 524288, 0, 0, 0,
|
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48
|
+
128, 0, 0, 0, 524288, 0, 0, 0, 268435456, 0, 0, 0, 0, 0, 512, 2147483648,
|
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49
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+
0, 34603008, 0, 536870912, 0, 0, 0, 0,
|
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50
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+
]), 2048),
|
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51
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+
F: new BitArray(new Uint32Array([
|
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52
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+
2, 0, 98304, 0, 0, 0, 0, 0, 0, 0, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0, 1024, 0,
|
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53
|
+
0, 0, 262144, 128, 33554432, 0, 0, 0, 0, 33554432, 0, 1024, 1, 0, 524288,
|
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54
|
+
32768, 32, 0, 0, 0, 0, 16, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 71303168, 0,
|
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55
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+
0, 34603008, 131072, 536870912, 0, 0, 0, 0,
|
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56
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+
]), 2048),
|
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57
|
+
G: new BitArray(new Uint32Array([
|
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58
|
+
134217728, 0, 65536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0,
|
|
59
|
+
1024, 0, 0, 0, 0, 128, 0, 0, 0, 0, 2097216, 0, 0, 0, 0, 0, 524288, 0, 0,
|
|
60
|
+
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 512, 0, 0, 0, 0, 536870912,
|
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61
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+
0, 0, 0, 0,
|
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62
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+
]), 2048),
|
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63
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+
H: new BitArray(new Uint32Array([
|
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64
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+
2, 0, 1073840128, 0, 0, 0, 0, 0, 0, 0, 0, 67108864, 32, 0, 0, 0, 0, 0, 0,
|
|
65
|
+
0, 1024, 0, 512, 0, 262144, 192, 0, 268435456, 0, 0, 8200, 0, 0, 0,
|
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66
|
+
67108864, 0, 524296, 0, 32, 0, 0, 0, 0, 16, 524288, 0, 0, 2147483648, 0,
|
|
67
|
+
0, 8, 0, 0, 0, 0, 0, 0, 34603008, 131072, 536870920, 4194304, 0, 0, 0,
|
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68
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+
]), 2048),
|
|
69
|
+
I: new BitArray(new Uint32Array([
|
|
70
|
+
2, 0, 65536, 0, 0, 0, 0, 0, 150994944, 64, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0,
|
|
71
|
+
1024, 0, 8388608, 0, 327680, 128, 0, 0, 0, 0, 0, 0, 0, 2, 0, 524288,
|
|
72
|
+
524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 256, 0, 0, 0, 0, 8388608, 0,
|
|
73
|
+
33554432, 0, 1048576, 0, 536870912, 0, 0, 0, 0,
|
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74
|
+
]), 2048),
|
|
75
|
+
K: new BitArray(new Uint32Array([
|
|
76
|
+
2, 0, 65536, 0, 0, 0, 0, 0, 0, 0, 0, 0, 268435488, 0, 0, 0, 0, 0, 0, 0,
|
|
77
|
+
1024, 0, 0, 8, 262144, 128, 0, 0, 0, 0, 2097152, 0, 0, 67108864, 0, 0,
|
|
78
|
+
524288, 0, 0, 0, 8, 0, 0, 0, 524288, 0, 0, 8192, 0, 0, 0, 0, 0, 0, 0,
|
|
79
|
+
2147483648, 0, 34668544, 0, 545259520, 0, 0, 0, 0,
|
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80
|
+
]), 2048),
|
|
81
|
+
L: new BitArray(new Uint32Array([
|
|
82
|
+
2, 0, 65536, 0, 0, 0, 0, 0, 134217728, 0, 0, 0, 32, 512, 0, 0, 0, 0, 0, 0,
|
|
83
|
+
1024, 256, 0, 8388608, 262400, 128, 0, 0, 0, 0, 0, 0, 0, 2, 0, 0, 524288,
|
|
84
|
+
0, 0, 0, 0, 0, 0, 0, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 42991616,
|
|
85
|
+
0, 536870912, 0, 0, 0, 0,
|
|
86
|
+
]), 2048),
|
|
87
|
+
M: new BitArray(new Uint32Array([
|
|
88
|
+
2050, 0, 65536, 1048576, 0, 0, 0, 0, 0, 0, 0, 0, 1056, 0, 0, 0, 0, 0, 0,
|
|
89
|
+
0, 1024, 0, 0, 8, 262144, 128, 0, 0, 0, 0, 0, 536870912, 0, 2, 0, 0,
|
|
90
|
+
1074266112, 0, 0, 0, 0, 0, 0, 0, 524288, 0, 0, 0, 4194304, 0, 0, 0, 0, 0,
|
|
91
|
+
0, 2147483648, 0, 34603008, 0, 536870912, 4194304, 0, 0, 0,
|
|
92
|
+
]), 2048),
|
|
93
|
+
N: new BitArray(new Uint32Array([
|
|
94
|
+
2, 0, 65536, 0, 4096, 0, 0, 0, 0, 0, 0, 16777216, 32, 0, 0, 0, 0, 0, 0, 0,
|
|
95
|
+
1024, 0, 0, 0, 262400, 128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 524288, 0, 0, 0,
|
|
96
|
+
1024, 0, 0, 0, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 34603008, 0,
|
|
97
|
+
536871936, 67108864, 0, 0, 0,
|
|
98
|
+
]), 2048),
|
|
99
|
+
P: new BitArray(new Uint32Array([
|
|
100
|
+
0, 0, 1024, 0, 0, 0, 0, 0, 0, 131072, 0, 1024, 32, 0, 0, 0, 0, 512, 0, 0,
|
|
101
|
+
1024, 0, 0, 64, 0, 128, 0, 0, 1073741824, 0, 0, 138412032, 16, 0,
|
|
102
|
+
67108864, 0, 0, 0, 0, 0, 0, 8192, 0, 0, 8388608, 0, 0, 8, 0, 0, 0, 0, 0,
|
|
103
|
+
0, 256, 0, 0, 0, 0, 553648128, 0, 0, 0, 0,
|
|
104
|
+
]), 2048),
|
|
105
|
+
Q: new BitArray(new Uint32Array([
|
|
106
|
+
2, 0, 65536, 0, 4096, 0, 0, 0, 0, 0, 0, 0, 32, 0, 0, 0, 0, 2, 0, 0, 1024,
|
|
107
|
+
0, 0, 8, 262144, 128, 0, 0, 16, 0, 0, 0, 0, 0, 0, 0, 524288, 0, 0, 0, 0,
|
|
108
|
+
0, 0, 0, 524288, 0, 0, 0, 268435456, 0, 0, 0, 0, 0, 16777216, 2147483648,
|
|
109
|
+
0, 34603008, 0, 536871936, 0, 0, 0, 0,
|
|
110
|
+
]), 2048),
|
|
111
|
+
R: new BitArray(new Uint32Array([
|
|
112
|
+
2, 0, 65536, 0, 4096, 0, 32, 0, 0, 0, 0, 0, 268435488, 0, 0, 0, 0, 0, 0,
|
|
113
|
+
32768, 134218752, 0, 16, 8, 262144, 128, 0, 1073741824, 0, 0, 8388608, 0,
|
|
114
|
+
0, 0, 65536, 0, 524289, 0, 0, 0, 0, 0, 0, 0, 524288, 2048, 0, 0, 0, 0, 0,
|
|
115
|
+
0, 0, 0, 0, 2147483648, 0, 34603008, 1048576, 545259520, 0, 0, 0, 0,
|
|
116
|
+
]), 2048),
|
|
117
|
+
S: new BitArray(new Uint32Array([
|
|
118
|
+
2, 0, 65536, 0, 0, 0, 1073741824, 0, 0, 0, 0, 0, 32, 0, 0, 4, 0, 0, 0, 0,
|
|
119
|
+
1024, 0, 0, 0, 262144, 128, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 524288, 0, 0,
|
|
120
|
+
1048576, 0, 0, 0, 0, 524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8388608, 0, 0,
|
|
121
|
+
34603008, 0, 536870912, 0, 0, 0, 0,
|
|
122
|
+
]), 2048),
|
|
123
|
+
T: new BitArray(new Uint32Array([
|
|
124
|
+
2, 0, 0, 0, 0, 0, 0, 8, 134217728, 0, 0, 67108864, 32, 0, 0, 0, 0, 0, 0,
|
|
125
|
+
0, 1024, 0, 8388608, 0, 262144, 128, 0, 0, 0, 0, 0, 0, 0, 2, 0, 524288,
|
|
126
|
+
524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 536870912, 0, 0, 0,
|
|
127
|
+
0, 1048576, 67108864, 536870912, 0, 0, 0, 0,
|
|
128
|
+
]), 2048),
|
|
129
|
+
V: new BitArray(new Uint32Array([
|
|
130
|
+
2, 0, 0, 0, 0, 0, 0, 0, 134217728, 0, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0, 1024,
|
|
131
|
+
0, 8388608, 0, 262144, 128, 0, 0, 0, 0, 0, 1073741824, 128, 2, 0, 524288,
|
|
132
|
+
524288, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 8192, 0,
|
|
133
|
+
1048576, 0, 536870912, 0, 0, 0, 0,
|
|
134
|
+
]), 2048),
|
|
135
|
+
W: new BitArray(new Uint32Array([
|
|
136
|
+
2, 0, 98304, 8388608, 0, 0, 0, 0, 0, 0, 256, 4096, 32, 0, 0, 0, 0, 0, 0,
|
|
137
|
+
0, 1024, 0, 0, 0, 262144, 192, 0, 0, 0, 0, 0, 0, 0, 0, 67108865, 0,
|
|
138
|
+
524288, 32768, 32, 0, 0, 0, 8224, 16, 524288, 0, 0, 0, 0, 32, 128, 0,
|
|
139
|
+
2097152, 0, 4194304, 8388608, 0, 34603008, 8519680, 536870912, 131072,
|
|
140
|
+
262144, 0, 0,
|
|
141
|
+
]), 2048),
|
|
142
|
+
Y: new BitArray(new Uint32Array([
|
|
143
|
+
2, 0, 98304, 0, 0, 0, 0, 0, 0, 4194304, 0, 0, 32, 0, 0, 0, 0, 0, 0, 0,
|
|
144
|
+
1024, 0, 0, 512, 262144, 128, 33554432, 0, 0, 0, 0, 33554432, 0, 0, 0, 0,
|
|
145
|
+
524288, 0, 32, 0, 0, 2, 0, 16, 524288, 0, 0, 0, 0, 0, 4, 0, 0, 0,
|
|
146
|
+
71303168, 262144, 0, 34603008, 131072, 536870912, 0, 0, 0, 0,
|
|
147
|
+
]), 2048),
|
|
148
|
+
};
|
|
149
|
+
const naturalRNASmiles = {
|
|
150
|
+
A: 'Nc1ncnc2[nH]cnc12',
|
|
151
|
+
C: 'Nc1cc[nH]c(=O)n1',
|
|
152
|
+
G: 'Nc1nc2[nH]cnc2c(=O)[nH]1',
|
|
153
|
+
T: 'Cc1c[nH]c(=O)[nH]c1=O',
|
|
154
|
+
U: 'O=c1cc[nH]c(=O)[nH]1',
|
|
155
|
+
}; // canonical smiles of canonical NAs
|
|
156
|
+
const naturalRNAFps = {
|
|
157
|
+
A: new BitArray(new Uint32Array([
|
|
158
|
+
0, 0, 0, 0, 0, 0, 0, 0, 0, 1024, 0, 67108864, 0, 0, 0, 512, 0, 0, 0,
|
|
159
|
+
8388608, 0, 0, 512, 0, 0, 64, 4, 0, 0, 0, 4, 0, 0, 0, 67108864, 0, 524289,
|
|
160
|
+
0, 0, 0, 0, 0, 0, 16, 0, 659456, 0, 256, 0, 16, 0, 0, 0, 268435456, 0, 0,
|
|
161
|
+
262144, 0, 131072, 0, 0, 0, 8388608, 0,
|
|
162
|
+
]), 2048),
|
|
163
|
+
C: new BitArray(new Uint32Array([
|
|
164
|
+
0, 1073741824, 0, 0, 0, 0, 0, 2147483648, 4, 67108864, 0, 67108864, 0, 256,
|
|
165
|
+
0, 0, 0, 0, 0, 0, 1024, 0, 128, 0, 0, 64, 0, 0, 0, 0, 0, 0, 0, 0, 67108864,
|
|
166
|
+
0, 524289, 0, 65536, 0, 0, 0, 0, 16, 0, 131072, 0, 4, 0, 0, 0, 0, 0, 0,
|
|
167
|
+
4194304, 0, 0, 2147483648, 131072, 0, 4096, 0, 0, 0,
|
|
168
|
+
]), 2048),
|
|
169
|
+
G: new BitArray(new Uint32Array([
|
|
170
|
+
0, 0, 0, 0, 1024, 0, 0, 0, 0, 67109888, 16384, 67108864, 0, 0, 0, 0, 0, 0,
|
|
171
|
+
0, 33562624, 1024, 33554432, 512, 16384, 0, 64, 4, 0, 0, 33554432, 0, 0, 0,
|
|
172
|
+
0, 67108864, 0, 524289, 0, 0, 0, 0, 0, 0, 16, 0, 135168, 0, 268435456, 0, 0,
|
|
173
|
+
0, 0, 0, 268435456, 131072, 0, 0, 2147483648, 131072, 0, 0, 0, 8388608, 0,
|
|
174
|
+
]), 2048),
|
|
175
|
+
T: new BitArray(new Uint32Array([
|
|
176
|
+
8388608, 0, 0, 0, 0, 0, 0, 0, 0, 67108864, 0, 0, 0, 4, 0, 0, 0, 0, 0, 0,
|
|
177
|
+
1024, 0, 0, 16384, 0, 64, 0, 0, 0, 0, 0, 0, 0, 2, 67108864, 0, 0, 0, 0, 0,
|
|
178
|
+
0, 0, 0, 40976, 0, 0, 0, 0, 0, 0, 0, 0, 0, 67108864, 131072, 524288, 0, 0,
|
|
179
|
+
8519680, 0, 1, 33554432, 1048576, 0,
|
|
180
|
+
]), 2048),
|
|
181
|
+
U: new BitArray(new Uint32Array([
|
|
182
|
+
0, 0, 131072, 1073741824, 0, 0, 0, 0, 0, 67108864, 0, 0, 0, 0, 0, 0, 0, 0,
|
|
183
|
+
0, 0, 1024, 0, 128, 0, 0, 64, 0, 0, 0, 0, 0, 0, 0, 32768, 67108864, 0, 0, 0,
|
|
184
|
+
0, 0, 0, 0, 0, 16, 0, 0, 0, 4, 0, 0, 2048, 0, 0, 0, 4341760, 0, 0, 0,
|
|
185
|
+
131072, 0, 0, 33554432, 1048576, 0,
|
|
186
|
+
]), 2048),
|
|
187
|
+
};
|
|
188
|
+
export const naturalMonomers = {
|
|
189
|
+
RNA: naturalRNASmiles,
|
|
190
|
+
PEPTIDE: naturalAASmiles,
|
|
191
|
+
};
|
|
192
|
+
export const naturalMonomerFps = {
|
|
193
|
+
RNA: naturalRNAFps,
|
|
194
|
+
PEPTIDE: naturalAAFps,
|
|
195
|
+
};
|
|
196
|
+
export async function getMorganFingerprint(molString) {
|
|
197
|
+
const func = DG.Func.find({
|
|
198
|
+
package: 'Chem',
|
|
199
|
+
name: 'getMorganFingerprint',
|
|
200
|
+
})?.[0];
|
|
201
|
+
if (!func)
|
|
202
|
+
return null;
|
|
203
|
+
try {
|
|
204
|
+
const res = (await func.apply({ molString }))?.getBuffer().buffer;
|
|
205
|
+
if (res)
|
|
206
|
+
return new BitArray(new Uint32Array(res), 2048);
|
|
207
|
+
}
|
|
208
|
+
catch (_e) {
|
|
209
|
+
return null;
|
|
210
|
+
}
|
|
211
|
+
}
|
|
212
|
+
export async function mostSimilarNaturalAnalog(molString, monomerType, threshold = 0) {
|
|
213
|
+
if (!Object.keys(naturalMonomerFps).includes(monomerType))
|
|
214
|
+
return null;
|
|
215
|
+
const morganFp = await getMorganFingerprint(molString);
|
|
216
|
+
if (!morganFp)
|
|
217
|
+
return null;
|
|
218
|
+
const naturalFps = naturalMonomerFps[monomerType];
|
|
219
|
+
let maxSim = 0;
|
|
220
|
+
let mostSimilar = null;
|
|
221
|
+
for (const [name, fp] of Object.entries(naturalFps)) {
|
|
222
|
+
const sim = tanimotoSimilarity(morganFp, fp);
|
|
223
|
+
if (sim > maxSim && sim >= threshold) {
|
|
224
|
+
maxSim = sim;
|
|
225
|
+
mostSimilar = name;
|
|
226
|
+
}
|
|
227
|
+
}
|
|
228
|
+
return mostSimilar;
|
|
229
|
+
}
|
|
230
|
+
//# sourceMappingURL=monomers.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
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AI,GAAG,IAAI,SAAS,EAAE,CAAC;YACrC,MAAM,GAAG,GAAG,CAAC;YACb,WAAW,GAAG,IAAI,CAAC;QACrB,CAAC;IACH,CAAC;IACD,OAAO,WAAW,CAAC;AACrB,CAAC"}
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|
@@ -14,7 +14,7 @@ export interface ISeqSplitted {
|
|
|
14
14
|
}
|
|
15
15
|
export interface INotationProvider {
|
|
16
16
|
get splitter(): SplitterFunc;
|
|
17
|
-
getHelm(seqCol: DG.Column<string
|
|
17
|
+
getHelm(seqCol: DG.Column<string>, options?: any): Promise<DG.Column<string>>;
|
|
18
18
|
}
|
|
19
19
|
export type SeqColStats = {
|
|
20
20
|
freq: MonomerFreqs;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAKtC,2BAA2B;AAC3B,eAAO,MAAM,UAAU,EAAE,MAAW,CAAC;AAErC,MAAM,MAAM,eAAe,GAAG,SAAS,CAAC,MAAM,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC;AAEnE,MAAM,WAAW,YAAY;IAC3B,IAAI,UAAU,IAAI,eAAe,CAAC;IAClC,IAAI,SAAS,IAAI,eAAe,CAAC;IAEjC,KAAK,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO,CAAC;IAE/B,MAAM;IACN,YAAY,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAC;IAErC,uEAAuE;IACvE,WAAW,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAC;IAEpC,MAAM,EAAE,MAAM,CAAC;CAChB;AAED,MAAM,WAAW,iBAAiB;IAChC,IAAI,QAAQ,IAAI,YAAY,CAAC;IAE7B,OAAO,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;
|
|
1
|
+
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["types.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAKtC,2BAA2B;AAC3B,eAAO,MAAM,UAAU,EAAE,MAAW,CAAC;AAErC,MAAM,MAAM,eAAe,GAAG,SAAS,CAAC,MAAM,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC;AAEnE,MAAM,WAAW,YAAY;IAC3B,IAAI,UAAU,IAAI,eAAe,CAAC;IAClC,IAAI,SAAS,IAAI,eAAe,CAAC;IAEjC,KAAK,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO,CAAC;IAE/B,MAAM;IACN,YAAY,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAC;IAErC,uEAAuE;IACvE,WAAW,CAAC,MAAM,EAAE,MAAM,GAAG,MAAM,CAAC;IAEpC,MAAM,EAAE,MAAM,CAAC;CAChB;AAED,MAAM,WAAW,iBAAiB;IAChC,IAAI,QAAQ,IAAI,YAAY,CAAC;IAE7B,OAAO,CAAC,MAAM,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,EAAE,OAAO,CAAC,EAAE,GAAG,GAAG,OAAO,CAAC,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;CAC/E;AAED,MAAM,MAAM,WAAW,GAAG;IAAE,IAAI,EAAE,YAAY,CAAC;IAAC,UAAU,EAAE,OAAO,CAAA;CAAE,CAAA;AACrE,MAAM,MAAM,YAAY,GAAG,CAAC,GAAG,EAAE,MAAM,KAAK,YAAY,CAAC;AACzD,MAAM,MAAM,YAAY,GAAG;IAAE,CAAC,CAAC,EAAE,MAAM,GAAG,MAAM,CAAA;CAAE,CAAC;AAEnD,8BAA8B;AAC9B,qBAAa,aAAa;IACxB,IAAI,EAAE,MAAM,CAAC;IACb,QAAQ,EAAE,GAAG,CAAC,MAAM,CAAC,CAAC;IACtB,MAAM,EAAE,MAAM,CAAC;gBAEH,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE,GAAG,CAAC,MAAM,CAAC,EAAE,MAAM,EAAE,MAAM;CAKhE;AAED,yCAAyC;AACzC,qBAAa,gBAAiB,SAAQ,aAAa;IACjD,IAAI,EAAE,YAAY,CAAC;IACnB,4BAA4B;IAC5B,UAAU,EAAE,MAAM,CAAC;gBAEP,SAAS,EAAE,aAAa,EAAE,IAAI,EAAE,YAAY,EAAE,UAAU,EAAE,MAAM;CAK7E"}
|
|
@@ -0,0 +1,31 @@
|
|
|
1
|
+
import * as grok from 'datagrok-api/grok';
|
|
2
|
+
import * as DG from 'datagrok-api/dg';
|
|
3
|
+
import { Monomer } from '../types/index';
|
|
4
|
+
export interface INewMonomerForm {
|
|
5
|
+
get fieldInputs(): {
|
|
6
|
+
[key: string]: DG.InputBase<any> | grok.chem.Sketcher;
|
|
7
|
+
};
|
|
8
|
+
get form(): HTMLElement;
|
|
9
|
+
get rgroupInputs(): {
|
|
10
|
+
[key: string]: DG.InputBase<any>;
|
|
11
|
+
}[];
|
|
12
|
+
get metaInputs(): {
|
|
13
|
+
[key: string]: DG.InputBase<any>;
|
|
14
|
+
}[];
|
|
15
|
+
setMonomer(monomer: Monomer): void;
|
|
16
|
+
}
|
|
17
|
+
export interface IMonomerGallery {
|
|
18
|
+
get monomerGallery(): HTMLElement;
|
|
19
|
+
groupBy(by: string): void;
|
|
20
|
+
filterBySearch(search: string): void;
|
|
21
|
+
}
|
|
22
|
+
export interface IMonomerManager {
|
|
23
|
+
/** Creates new monomer library in correct folder and adds given monomers */
|
|
24
|
+
createNewMonomerLib(libName: string, monomers: Monomer[]): Promise<void>;
|
|
25
|
+
cloneMonomer(dfRow: DG.Row): Monomer;
|
|
26
|
+
getNewMonomerForm(): INewMonomerForm;
|
|
27
|
+
}
|
|
28
|
+
export declare const MonomerInputProperties: {
|
|
29
|
+
[key: string]: DG.Property;
|
|
30
|
+
};
|
|
31
|
+
//# sourceMappingURL=monomer-ui.d.ts.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"monomer-ui.d.ts","sourceRoot":"","sources":["monomer-ui.ts"],"names":[],"mappings":"AACA,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;AAC1C,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAEtC,OAAO,EAAC,OAAO,EAAC,MAAM,gBAAgB,CAAC;AAGvC,MAAM,WAAW,eAAe;IAC9B,IAAI,WAAW,IAAI;QAAE,CAAC,GAAG,EAAE,MAAM,GAAG,EAAE,CAAC,SAAS,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,QAAQ,CAAA;KAAE,CAAC;IAC7E,IAAI,IAAI,IAAI,WAAW,CAAC;IACxB,IAAI,YAAY,IAAI;QAAE,CAAC,GAAG,EAAE,MAAM,GAAG,EAAE,CAAC,SAAS,CAAC,GAAG,CAAC,CAAA;KAAE,EAAE,CAAC;IAC3D,IAAI,UAAU,IAAI;QAAE,CAAC,GAAG,EAAE,MAAM,GAAG,EAAE,CAAC,SAAS,CAAC,GAAG,CAAC,CAAA;KAAE,EAAE,CAAC;IACzD,UAAU,CAAC,OAAO,EAAE,OAAO,GAAG,IAAI,CAAC;CACpC;AAED,MAAM,WAAW,eAAe;IAC9B,IAAI,cAAc,IAAI,WAAW,CAAC;IAClC,OAAO,CAAC,EAAE,EAAE,MAAM,GAAG,IAAI,CAAC;IAC1B,cAAc,CAAC,MAAM,EAAE,MAAM,GAAG,IAAI,CAAC;CACtC;AAED,MAAM,WAAW,eAAe;IAE9B,4EAA4E;IAC5E,mBAAmB,CAAC,OAAO,EAAE,MAAM,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC,CAAC;IAEzE,YAAY,CAAC,KAAK,EAAE,EAAE,CAAC,GAAG,GAAG,OAAO,CAAC;IAErC,iBAAiB,IAAI,eAAe,CAAC;CAGtC;AAED,eAAO,MAAM,sBAAsB,EAAE;IAAE,CAAC,GAAG,EAAE,MAAM,GAAG,EAAE,CAAC,QAAQ,CAAA;CAQhE,CAAC"}
|
|
@@ -0,0 +1,11 @@
|
|
|
1
|
+
import * as DG from 'datagrok-api/dg';
|
|
2
|
+
export const MonomerInputProperties = {
|
|
3
|
+
'monomerType': DG.Property.js('monomerType', DG.TYPE.STRING, { choices: ["Backbone" /* MonomerTypes.BACKBONE */, "Branch" /* MonomerTypes.BRANCH */, "Terminal" /* MonomerTypes.TERMINAL */] }),
|
|
4
|
+
'molecule': DG.Property.fromOptions({ name: 'molecule', type: DG.InputType.Molecule }),
|
|
5
|
+
'name': DG.Property.js('name', DG.TYPE.STRING),
|
|
6
|
+
'naturalAnalog': DG.Property.js('naturalAnalog', DG.TYPE.STRING),
|
|
7
|
+
'id': DG.Property.js('id', DG.TYPE.INT),
|
|
8
|
+
'polymerType': DG.Property.js('polymerType', DG.TYPE.STRING, { choices: ["RNA" /* PolymerTypes.RNA */, "PEPTIDE" /* PolymerTypes.PEPTIDE */, "CHEM" /* PolymerTypes.CHEM */, "BLOB" /* PolymerTypes.BLOB */, "G" /* PolymerTypes.G */] }),
|
|
9
|
+
'symbol': DG.Property.js('symbol', DG.TYPE.STRING),
|
|
10
|
+
};
|
|
11
|
+
//# sourceMappingURL=monomer-ui.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"monomer-ui.js","sourceRoot":"","sources":["monomer-ui.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AA+BtC,MAAM,CAAC,MAAM,sBAAsB,GAAmC;IACpE,aAAa,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,aAAa,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,EAAE,EAAC,OAAO,EAAE,oHAAmE,EAAC,CAAC;IAC5I,UAAU,EAAE,EAAE,CAAC,QAAQ,CAAC,WAAW,CAAC,EAAC,IAAI,EAAE,UAAU,EAAE,IAAI,EAAE,EAAE,CAAC,SAAS,CAAC,QAAQ,EAAC,CAAC;IACpF,MAAM,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,MAAM,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC;IAC9C,eAAe,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,eAAe,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC;IAChE,IAAI,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC;IACvC,aAAa,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,aAAa,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,EAAE,EAAC,OAAO,EAAE,8JAA8F,EAAC,CAAC;IACvK,QAAQ,EAAE,EAAE,CAAC,QAAQ,CAAC,EAAE,CAAC,QAAQ,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC;CACnD,CAAC"}
|
|
@@ -46,7 +46,7 @@ export declare class SeqHandler {
|
|
|
46
46
|
private columnVersion;
|
|
47
47
|
getSplitted(rowIdx: number, limit?: number): ISeqSplitted;
|
|
48
48
|
/** Any Macromolecule can be represented on Helm format. The reverse is not always possible. */
|
|
49
|
-
getHelm(rowIdx: number): Promise<string>;
|
|
49
|
+
getHelm(rowIdx: number, options?: any): Promise<string>;
|
|
50
50
|
private _stats;
|
|
51
51
|
get stats(): SeqColStats;
|
|
52
52
|
private _maxLength;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"seq-handler.d.ts","sourceRoot":"","sources":["seq-handler.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAC8D,QAAQ,EAE5E,MAAM,iBAAiB,CAAC;AACzB,OAAO,EAEL,iBAAiB,EAAE,YAAY,EAAE,WAAW,EAAE,YAAY,EAC3D,MAAM,uBAAuB,CAAC;AAE/B,OAAO,EACgB,wBAAwB,EAC9C,MAAM,6DAA6D,CAAC;AACrE,OAAO,EAAC,sBAAsB,EAAC,MAAM,mEAAmE,CAAC;AAIzG,eAAO,MAAM,QAAQ;IACnB,sDAAsD;;;CAGrD,CAAC;AAEJ,eAAO,MAAM,YAAY,EAAE;IACzB,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAAA;CAKxB,CAAC;AAEF,MAAM,MAAM,WAAW,GAAG,CAAC,GAAG,EAAE,MAAM,KAAK,MAAM,CAAC;AAClD,MAAM,MAAM,UAAU,GAAG,CAAC,GAAG,EAAE,YAAY,KAAK,MAAM,CAAC;AAEvD;;GAEG;AACH,qBAAa,UAAU;IACrB,SAAS,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,MAAM,CAAC;IACtC,SAAS,CAAC,QAAQ,CAAC,MAAM,EAAE,MAAM,CAAC;IAClC,SAAS,CAAC,QAAQ,CAAC,SAAS,EAAE,QAAQ,CAAC;IACvC,SAAS,CAAC,QAAQ,CAAC,mBAAmB,EAAE,MAAM,CAAC;IAC/C,SAAS,CAAC,QAAQ,CAAC,gBAAgB,EAAE,iBAAiB,GAAG,IAAI,CAAC;IAE9D,OAAO,CAAC,SAAS,CAA6B;IAE9C,SAAS,aAAa,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;WAoD9B,qBAAqB,CAAC,EAAE,EAAE,UAAU;WAQpC,yBAAyB,CAAC,EAAE,EAAE,UAAU,EAAE,SAAS,CAAC,EAAE,MAAM;WAW5D,oBAAoB,CAAC,EAAE,EAAE,UAAU;IAQjD,+BAA+B;WACjB,OAAO,CAAC,EAAE,EAAE,UAAU,GAAG,IAAI;IA4B3C,SAAS,KAAK,MAAM,IAAI,EAAE,CAAC,MAAM,CAAyB;IAE1D,IAAW,MAAM,IAAI,MAAM,CAAgC;IAE3D,IAAW,KAAK,IAAI,MAAM,CAAwB;IAElD,IAAW,QAAQ,IAAI,QAAQ,CAA2B;IAE1D,IAAW,kBAAkB,IAAI,MAAM,CAAqC;IAE5E,IAAW,SAAS,IAAI,MAAM,GAAG,SAAS,CAKzC;IAED,IAAW,OAAO,IAAI,MAAM,CAQ3B;IAED,iCAAiC;IACjC,IAAW,QAAQ,IAAI,MAAM,CAQ5B;IAED,SAAS,KAAK,cAAc,IAAI,MAAM,GAAG,SAAS,CAEjD;IAEM,eAAe,IAAI,MAAM;IA4BzB,sBAAsB,IAAI,OAAO;IASxC,OAAO,CAAC,MAAM,CAAiB;IAC/B,OAAO,CAAC,SAAS,CAAwC;IACzD,OAAO,CAAC,aAAa,CAAuB;IAiBrC,WAAW,CAAC,MAAM,EAAE,MAAM,EAAE,KAAK,CAAC,EAAE,MAAM,GAAG,YAAY;IAoBhE,+FAA+F;IAClF,OAAO,CAAC,MAAM,EAAE,MAAM,GAAG,OAAO,CAAC,MAAM,CAAC;
|
|
1
|
+
{"version":3,"file":"seq-handler.d.ts","sourceRoot":"","sources":["seq-handler.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,MAAM,iBAAiB,CAAC;AAItC,OAAO,EAC8D,QAAQ,EAE5E,MAAM,iBAAiB,CAAC;AACzB,OAAO,EAEL,iBAAiB,EAAE,YAAY,EAAE,WAAW,EAAE,YAAY,EAC3D,MAAM,uBAAuB,CAAC;AAE/B,OAAO,EACgB,wBAAwB,EAC9C,MAAM,6DAA6D,CAAC;AACrE,OAAO,EAAC,sBAAsB,EAAC,MAAM,mEAAmE,CAAC;AAIzG,eAAO,MAAM,QAAQ;IACnB,sDAAsD;;;CAGrD,CAAC;AAEJ,eAAO,MAAM,YAAY,EAAE;IACzB,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAAA;CAKxB,CAAC;AAEF,MAAM,MAAM,WAAW,GAAG,CAAC,GAAG,EAAE,MAAM,KAAK,MAAM,CAAC;AAClD,MAAM,MAAM,UAAU,GAAG,CAAC,GAAG,EAAE,YAAY,KAAK,MAAM,CAAC;AAEvD;;GAEG;AACH,qBAAa,UAAU;IACrB,SAAS,CAAC,QAAQ,CAAC,OAAO,EAAE,EAAE,CAAC,MAAM,CAAC;IACtC,SAAS,CAAC,QAAQ,CAAC,MAAM,EAAE,MAAM,CAAC;IAClC,SAAS,CAAC,QAAQ,CAAC,SAAS,EAAE,QAAQ,CAAC;IACvC,SAAS,CAAC,QAAQ,CAAC,mBAAmB,EAAE,MAAM,CAAC;IAC/C,SAAS,CAAC,QAAQ,CAAC,gBAAgB,EAAE,iBAAiB,GAAG,IAAI,CAAC;IAE9D,OAAO,CAAC,SAAS,CAA6B;IAE9C,SAAS,aAAa,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;WAoD9B,qBAAqB,CAAC,EAAE,EAAE,UAAU;WAQpC,yBAAyB,CAAC,EAAE,EAAE,UAAU,EAAE,SAAS,CAAC,EAAE,MAAM;WAW5D,oBAAoB,CAAC,EAAE,EAAE,UAAU;IAQjD,+BAA+B;WACjB,OAAO,CAAC,EAAE,EAAE,UAAU,GAAG,IAAI;IA4B3C,SAAS,KAAK,MAAM,IAAI,EAAE,CAAC,MAAM,CAAyB;IAE1D,IAAW,MAAM,IAAI,MAAM,CAAgC;IAE3D,IAAW,KAAK,IAAI,MAAM,CAAwB;IAElD,IAAW,QAAQ,IAAI,QAAQ,CAA2B;IAE1D,IAAW,kBAAkB,IAAI,MAAM,CAAqC;IAE5E,IAAW,SAAS,IAAI,MAAM,GAAG,SAAS,CAKzC;IAED,IAAW,OAAO,IAAI,MAAM,CAQ3B;IAED,iCAAiC;IACjC,IAAW,QAAQ,IAAI,MAAM,CAQ5B;IAED,SAAS,KAAK,cAAc,IAAI,MAAM,GAAG,SAAS,CAEjD;IAEM,eAAe,IAAI,MAAM;IA4BzB,sBAAsB,IAAI,OAAO;IASxC,OAAO,CAAC,MAAM,CAAiB;IAC/B,OAAO,CAAC,SAAS,CAAwC;IACzD,OAAO,CAAC,aAAa,CAAuB;IAiBrC,WAAW,CAAC,MAAM,EAAE,MAAM,EAAE,KAAK,CAAC,EAAE,MAAM,GAAG,YAAY;IAoBhE,+FAA+F;IAClF,OAAO,CAAC,MAAM,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,GAAG,GAAG,OAAO,CAAC,MAAM,CAAC;IASpE,OAAO,CAAC,MAAM,CAA4B;IAE1C,IAAW,KAAK,IAAI,WAAW,CAuB9B;IAED,OAAO,CAAC,UAAU,CAAuB;IACzC,IAAW,SAAS,IAAI,MAAM,CAM7B;IAED,OAAO,CAAC,QAAQ,CAAyB;IACzC,IAAW,OAAO,IAAI,MAAM,EAAE,CAO7B;IAEM,OAAO,IAAI,OAAO;IAElB,WAAW,IAAI,OAAO;IAEtB,MAAM,IAAI,OAAO;IAEjB,KAAK,IAAI,OAAO;IAEhB,KAAK,IAAI,OAAO;IAEhB,SAAS,IAAI,OAAO;IAEpB,KAAK,IAAI,OAAO;IAEhB,gBAAgB,IAAI,OAAO;IAElC;;;OAGG;IACI,KAAK,CAAC,EAAE,EAAE,MAAM,GAAG,OAAO;IAIjC,4DAA4D;IAC5D;;OAEG;IACH,SAAS,CAAC,WAAW,IAAI,QAAQ;IAYjC;;;;;OAKG;IACI,eAAe,IAAI,MAAM,EAAE;IAWlC;;;;;;OAMG;IACH,SAAS,CAAC,YAAY,CACpB,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,EAAE,IAAI,CAAC,EAAE,MAAM,EAAE,GAC9E,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAuCpB,yEAAyE;IAClE,oBAAoB,CAAC,IAAI,EAAE,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAI/E;;;;;;OAMG;WACW,YAAY,CAAC,WAAW,EAAE,EAAE,CAAC,MAAM,GAAG,EAAE,CAAC,MAAM;IAM7D;;;;;OAKG;WACW,kBAAkB,CAAC,KAAK,EAAE,MAAM,GAAG,OAAO;IASxD;;;;;;;;OAQG;WACW,sBAAsB,CAClC,GAAG,EAAE,MAAM,EACX,IAAI,EAAE,MAAM,EACZ,KAAK,EAAE,MAAM,GACZ,EAAE,CAAC,MAAM;IAYZ,mDAAmD;IACnD,SAAS,CAAC,WAAW,CAAC,KAAK,CAAC,EAAE,MAAM,GAAG,YAAY;IAqB5C,KAAK,CAAC,GAAG,EAAE,MAAM,GAAG,YAAY;IAIhC,uBAAuB,IAAI,wBAAwB;IAoBnD,mBAAmB,IAAI,sBAAsB;IAKvC,sBAAsB,IAAI,OAAO,CAAC,OAAO,CAAC;IAuCvD,SAAS,KAAK,QAAQ,IAAI,YAAY,CAIrC;IAEM,OAAO,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE1C,WAAW,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAE9C,MAAM,CAAC,cAAc,EAAE,QAAQ,GAAG,OAAO;IAEhD;;;;;;;;;OASG;IACI,2BAA2B,CAChC,MAAM,EAAE,MAAM,EAAE,WAAW,EAAE,MAAM,EAAE,YAAY,CAAC,EAAE,MAAM,EAAE,cAAc,CAAC,EAAE,MAAM,GAClF,MAAM;IA8BT;;;;;OAKG;IACI,OAAO,CAAC,WAAW,EAAE,QAAQ,EAAE,YAAY,CAAC,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAa/E;;;;OAIG;IACI,SAAS,CAAC,QAAQ,EAAE,MAAM,GAAG,IAAI,EAAE,MAAM,EAAE,MAAM,GAAG,IAAI,EAAE,IAAI,EAAE,MAAM,GAAG,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC;IAyCjG,OAAO,CAAC,OAAO,CAAC,CAAyB;IAEzC,IAAW,MAAM,IAAI,UAAU,CAK9B;IAEM,SAAS,CAAC,IAAI,CAAC,EAAE;QAAE,QAAQ,EAAE,QAAQ,CAAC;QAAC,SAAS,CAAC,EAAE,MAAM,CAAA;KAAE,GAAG,UAAU;IA6BxE,YAAY,CAAC,QAAQ,EAAE,QAAQ,EAAE,YAAY,GAAE,MAAM,GAAG,SAAqB,GAAG,WAAW;IAelG,0GAA0G;WAC5F,SAAS,CAAC,GAAG,EAAE,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,GAAG,UAAU;IAU3D,OAAO,CAAC,WAAW;IAoBnB,OAAO,CAAC,cAAc;IAMtB,OAAO,CAAC,kBAAkB;IAK1B,OAAO,CAAC,aAAa;IAUrB,sGAAsG;IACtG,OAAO,CAAC,kBAAkB;CAe3B"}
|
package/src/utils/seq-handler.js
CHANGED
|
@@ -224,10 +224,10 @@ export class SeqHandler {
|
|
|
224
224
|
}
|
|
225
225
|
}
|
|
226
226
|
/** Any Macromolecule can be represented on Helm format. The reverse is not always possible. */
|
|
227
|
-
async getHelm(rowIdx) {
|
|
227
|
+
async getHelm(rowIdx, options) {
|
|
228
228
|
const seq = this.column.get(rowIdx);
|
|
229
229
|
if (this.notationProvider) {
|
|
230
|
-
const helmCol = await this.notationProvider.getHelm(this.column);
|
|
230
|
+
const helmCol = await this.notationProvider.getHelm(this.column, options);
|
|
231
231
|
return helmCol.get(rowIdx);
|
|
232
232
|
}
|
|
233
233
|
else
|
|
@@ -671,6 +671,8 @@ export class SeqHandler {
|
|
|
671
671
|
return joinToSeparator(srcSS, tgtSeparator, this.isHelm());
|
|
672
672
|
}
|
|
673
673
|
convertToHelm(src) {
|
|
674
|
+
if (this.notation == NOTATION.HELM)
|
|
675
|
+
return src;
|
|
674
676
|
const wrappers = this.getHelmWrappers();
|
|
675
677
|
const isDnaOrRna = src.startsWith('DNA') || src.startsWith('RNA');
|
|
676
678
|
const srcSS = this.splitter(src);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
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1
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+
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