@datagrok-libraries/bio 5.39.24 → 5.39.26
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 +6 -0
- package/package.json +3 -3
- package/src/monomer-works/lib-settings.d.ts +4 -8
- package/src/monomer-works/lib-settings.d.ts.map +1 -1
- package/src/monomer-works/lib-settings.js +1 -1
- package/src/monomer-works/lib-settings.js.map +1 -1
- package/src/monomer-works/monomer-utils.js +1 -1
- package/src/monomer-works/to-atomic-level.js +1 -1
- package/src/monomer-works/types.d.ts +5 -0
- package/src/monomer-works/types.d.ts.map +1 -1
- package/src/types/index.d.ts +1 -1
- package/src/types/index.d.ts.map +1 -1
- package/src/utils/const.d.ts +8 -22
- package/src/utils/const.d.ts.map +1 -1
- package/src/utils/const.js +0 -28
- package/src/utils/const.js.map +1 -1
- package/src/utils/poly-tool/monomer-lib-handler.d.ts +0 -8
- package/src/utils/poly-tool/monomer-lib-handler.d.ts.map +0 -1
- package/src/utils/poly-tool/monomer-lib-handler.js +0 -90
- package/src/utils/poly-tool/monomer-lib-handler.js.map +0 -1
- package/src/utils/types.d.ts +0 -7
- package/src/utils/types.d.ts.map +0 -1
- package/src/utils/types.js +0 -2
- package/src/utils/types.js.map +0 -1
package/CHANGELOG.md
CHANGED
package/package.json
CHANGED
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@@ -8,7 +8,7 @@
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"access": "public"
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},
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"friendlyName": "Datagrok bio library",
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"version": "5.39.
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"version": "5.39.26",
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"description": "",
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"dependencies": {
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"@datagrok-libraries/gridext": "^1.3.68",
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@@ -16,7 +16,7 @@
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"@datagrok-libraries/ml": "^6.3.48",
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"@deck.gl/core": "8.8.12",
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"cash-dom": "latest",
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"datagrok-api": "^1.
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"datagrok-api": "^1.17.4",
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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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@@ -48,4 +48,4 @@
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"lint": "eslint \"./src/**/*.ts\"",
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"lint-fix": "eslint \"./src/**/*.ts\" --fix"
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}
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}
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}
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@@ -1,12 +1,8 @@
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-
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export type LibSettings = {
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exclude: string[];
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explicit: string[];
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};
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import { UserLibSettings } from './types';
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export declare const LIB_STORAGE_NAME = "Libraries";
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export declare const LIB_PATH = "System:AppData/Bio/libraries/";
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export declare function getUserLibSettings(): Promise<
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export declare function setUserLibSettings(value:
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export declare const LIB_PATH = "System:AppData/Bio/monomer-libraries/";
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export declare function getUserLibSettings(): Promise<UserLibSettings>;
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export declare function setUserLibSettings(value: UserLibSettings): Promise<void>;
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/** Set only HELMCoreLibrary.json */
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export declare function setUserLibSettingsForTests(): Promise<void>;
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//# sourceMappingURL=lib-settings.d.ts.map
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@@ -1 +1 @@
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{"version":3,"file":"lib-settings.d.ts","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"
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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;AAMhE,wBAAsB,kBAAkB,IAAI,OAAO,CAAC,eAAe,CAAC,CAanE;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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@@ -1,7 +1,7 @@
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import * as grok from 'datagrok-api/grok';
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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/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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let userLibSettingsPromise = Promise.resolve();
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export async function getUserLibSettings() {
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@@ -1 +1 @@
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{"version":3,"file":"lib-settings.js","sourceRoot":"","sources":["lib-settings.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,IAAI,MAAM,mBAAmB,CAAC;
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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,GAAoB,EAAC,QAAQ,EAAE,CAAC,sBAAsB,CAAC,EAAE,OAAO,EAAE,EAAE,EAAC,CAAC;AAGlG,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,EAAC,CAAC;QAEhE,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,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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@@ -101,7 +101,7 @@ export function createJsonMonomerLibFromSdf(table) {
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const rgroup = {};
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const altAtom = g.substring(g.lastIndexOf(']') + 1);
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const radicalNum = g.match(/\[R(\d+)\]/)[1];
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rgroup["
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rgroup["capGroupSMILES" /* HELM_RGROUP_FIELDS.CAP_GROUP_SMILES */] = altAtom === 'H' ? `[*:${radicalNum}][H]` : `O[*:${radicalNum}]`;
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rgroup["alternateId" /* HELM_RGROUP_FIELDS.ALTERNATE_ID */] = altAtom === 'H' ? `R${radicalNum}-H` : `R${radicalNum}-OH`;
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rgroup["capGroupName" /* HELM_RGROUP_FIELDS.CAP_GROUP_NAME */] = altAtom === 'H' ? `H` : `OH`;
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rgroup["label" /* HELM_RGROUP_FIELDS.LABEL */] = `R${radicalNum}`;
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@@ -236,7 +236,7 @@ export function parseCapGroups(rGroupObjList) {
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// supposing that elements in rGroupObjList are sorted w.r.t. the rgroups idx
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const capGroupsArray = [];
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for (const obj of rGroupObjList) {
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let capGroup = obj["
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let capGroup = obj["capGroupSMILES" /* HELM_RGROUP_FIELDS.CAP_GROUP_SMILES */];
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// in some cases the smiles field is written with uppercase
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if (!capGroup)
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capGroup = obj["capGroupSMILES" /* HELM_RGROUP_FIELDS.CAP_GROUP_SMILES_UPPERCASE */];
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length: number;
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[key: number]: any;
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}
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/** Type for user settings of monomer library set to use. */
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export type UserLibSettings = {
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exclude: string[];
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explicit: string[];
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};
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/** Stores necessary data about atoms of a monomer parsed from Molfile */
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export type Atoms = {
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/** Element symbols for monomer's atoms */
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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,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;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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{"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;CACpB,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;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
CHANGED
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import { Observable } from 'rxjs';
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import {
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import { HELM_REQUIRED_FIELD as REQ, HELM_RGROUP_FIELDS as RGP, HELM_OPTIONAL_FIELDS as OPT } from '../utils/const';
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export type RGroup = {
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[RGP.CAP_GROUP_SMILES]: string;
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[RGP.ALTERNATE_ID]: string;
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package/src/types/index.d.ts.map
CHANGED
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{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAChC,OAAO,EACL,
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|
+
{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["index.ts"],"names":[],"mappings":"AAIA,OAAO,EAAC,UAAU,EAAC,MAAM,MAAM,CAAC;AAChC,OAAO,EACL,mBAAmB,IAAI,GAAG,EAC1B,kBAAkB,IAAI,GAAG,EAAE,oBAAoB,IAAI,GAAG,EACvD,MAAM,gBAAgB,CAAC;AAExB,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;AACD,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,MAAM,CAAC;IAC3B,CAAC,GAAG,CAAC,YAAY,CAAC,EAAE,MAAM,CAAC;IAC3B,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,CAAA;CACzC,CAAC;AAEF,MAAM,WAAW,WAAW;IAC1B,IAAI,KAAK,IAAI,MAAM,GAAG,SAAS,CAAC;IAChC,UAAU,CAAC,WAAW,EAAE,MAAM,EAAE,aAAa,EAAE,MAAM,GAAG,OAAO,GAAG,IAAI,CAAC;IACvE,2BAA2B,CAAC,WAAW,EAAE,MAAM,GAAG;QAAE,CAAC,aAAa,EAAE,MAAM,GAAG,MAAM,CAAA;KAAE,GAAG,IAAI,CAAC;IAC7F,yBAAyB,CAAC,YAAY,EAAE,MAAM,EAAE,WAAW,EAAE,MAAM,EAAE,OAAO,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,CAAC;IACjG,uBAAuB,CAAC,WAAW,EAAE,MAAM,GAAG,MAAM,EAAE,CAAC;IACvD,eAAe,IAAI,MAAM,EAAE,CAAC;IAC5B,MAAM,CAAC,GAAG,EAAE,WAAW,GAAG,IAAI,CAAC;IAC/B,IAAI,SAAS,IAAI,UAAU,CAAC,GAAG,CAAC,CAAC;CAClC"}
|
package/src/utils/const.d.ts
CHANGED
|
@@ -1,7 +1,6 @@
|
|
|
1
|
-
export declare const HELM_CORE_LIB_FILENAME = "/data/HELMCoreLibrary.json";
|
|
2
1
|
/** Required HELM library monomer fields:
|
|
3
2
|
* https://github.com/PistoiaHELM/HELMMonomerSets/blob/master/HELMmonomerSchema.json */
|
|
4
|
-
export declare const enum
|
|
3
|
+
export declare const enum HELM_REQUIRED_FIELD {
|
|
5
4
|
SYMBOL = "symbol",
|
|
6
5
|
NAME = "name",
|
|
7
6
|
MOLFILE = "molfile",
|
|
@@ -13,6 +12,13 @@ export declare const enum HELM_REQUIRED_FIELDS {
|
|
|
13
12
|
MONOMER_TYPE = "monomerType",
|
|
14
13
|
CREATE_DATE = "createDate"
|
|
15
14
|
}
|
|
15
|
+
export declare const enum HELM_RGROUP_FIELDS {
|
|
16
|
+
CAP_GROUP_SMILES = "capGroupSMILES",
|
|
17
|
+
CAP_GROUP_SMILES_UPPERCASE = "capGroupSMILES",
|
|
18
|
+
ALTERNATE_ID = "alternateId",
|
|
19
|
+
CAP_GROUP_NAME = "capGroupName",
|
|
20
|
+
LABEL = "label"
|
|
21
|
+
}
|
|
16
22
|
export declare const enum HELM_OPTIONAL_FIELDS {
|
|
17
23
|
NATURAL_ANALOG = "naturalAnalog",
|
|
18
24
|
META = "meta"
|
|
@@ -30,13 +36,6 @@ export declare const enum HELM_FIELDS {
|
|
|
30
36
|
POLYMER_TYPE = "polymerType",
|
|
31
37
|
SYMBOL = "symbol"
|
|
32
38
|
}
|
|
33
|
-
export declare const enum HELM_RGROUP_FIELDS {
|
|
34
|
-
CAP_GROUP_SMILES = "capGroupSmiles",
|
|
35
|
-
CAP_GROUP_SMILES_UPPERCASE = "capGroupSMILES",
|
|
36
|
-
ALTERNATE_ID = "alternateId",
|
|
37
|
-
CAP_GROUP_NAME = "capGroupName",
|
|
38
|
-
LABEL = "label"
|
|
39
|
-
}
|
|
40
39
|
export declare const enum HELM_POLYMER_TYPE {
|
|
41
40
|
PEPTIDE = "PEPTIDE",
|
|
42
41
|
RNA = "RNA"
|
|
@@ -48,19 +47,6 @@ export declare const enum HELM_MONOMER_TYPE {
|
|
|
48
47
|
}
|
|
49
48
|
export declare const HELM_CORE_FIELDS: HELM_FIELDS[];
|
|
50
49
|
export declare const SDF_MONOMER_NAME = "MonomerName";
|
|
51
|
-
/** For PolyTool */
|
|
52
|
-
export declare const helmFieldsToPolyToolInputFields: {
|
|
53
|
-
symbol: string;
|
|
54
|
-
name: string;
|
|
55
|
-
smiles: string;
|
|
56
|
-
};
|
|
57
|
-
/** For PolyTool */
|
|
58
|
-
export declare const R_GROUP_BLOCK_DUMMY: {
|
|
59
|
-
capGroupSmiles: string;
|
|
60
|
-
alternateId: string;
|
|
61
|
-
capGroupName: string;
|
|
62
|
-
label: string;
|
|
63
|
-
}[];
|
|
64
50
|
export declare const jsonSdfMonomerLibDict: {
|
|
65
51
|
monomerType: null;
|
|
66
52
|
smiles: null;
|
package/src/utils/const.d.ts.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"const.d.ts","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"AAIA
|
|
1
|
+
{"version":3,"file":"const.d.ts","sourceRoot":"","sources":["const.ts"],"names":[],"mappings":"AAIA;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,0BAAkB,iBAAiB;IACjC,OAAO,YAAY;IACnB,GAAG,QAAQ;CACZ;AAED,0BAAkB,iBAAiB;IACjC,QAAQ,aAAa;IACrB,QAAQ,aAAa;IACrB,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;;;;;;;;;;;;CAYzB,CAAC;AAEF,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
CHANGED
|
@@ -1,4 +1,3 @@
|
|
|
1
|
-
export const HELM_CORE_LIB_FILENAME = '/data/HELMCoreLibrary.json';
|
|
2
1
|
// core fields of HELM library object used in toAtomicLevel function
|
|
3
2
|
export const HELM_CORE_FIELDS = [
|
|
4
3
|
"symbol" /* HELM_FIELDS.SYMBOL */,
|
|
@@ -9,33 +8,6 @@ export const HELM_CORE_FIELDS = [
|
|
|
9
8
|
// supported
|
|
10
9
|
];
|
|
11
10
|
export const SDF_MONOMER_NAME = 'MonomerName';
|
|
12
|
-
/** For PolyTool */
|
|
13
|
-
export const helmFieldsToPolyToolInputFields = {
|
|
14
|
-
["symbol" /* HELM_REQUIRED_FIELDS.SYMBOL */]: 'Short Name',
|
|
15
|
-
["name" /* HELM_REQUIRED_FIELDS.NAME */]: 'Medium Name',
|
|
16
|
-
["smiles" /* HELM_REQUIRED_FIELDS.SMILES */]: 'SMILES',
|
|
17
|
-
};
|
|
18
|
-
/** For PolyTool */
|
|
19
|
-
export const R_GROUP_BLOCK_DUMMY = [
|
|
20
|
-
{
|
|
21
|
-
'capGroupSmiles': '[*:1][H]',
|
|
22
|
-
'alternateId': 'R1-H',
|
|
23
|
-
'capGroupName': 'H',
|
|
24
|
-
'label': 'R1'
|
|
25
|
-
},
|
|
26
|
-
{
|
|
27
|
-
'capGroupSmiles': 'O[*:2]',
|
|
28
|
-
'alternateId': 'R2-OH',
|
|
29
|
-
'capGroupName': 'OH',
|
|
30
|
-
'label': 'R2'
|
|
31
|
-
},
|
|
32
|
-
{
|
|
33
|
-
'capGroupSmiles': '[*:3][H]',
|
|
34
|
-
'alternateId': 'R3-H',
|
|
35
|
-
'capGroupName': 'H',
|
|
36
|
-
'label': 'R3'
|
|
37
|
-
}
|
|
38
|
-
];
|
|
39
11
|
// todo: ideally, keys should be expressed via constants
|
|
40
12
|
export const jsonSdfMonomerLibDict = {
|
|
41
13
|
'monomerType': null,
|
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":"AA6DA,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;IACnB,QAAQ,EAAE,IAAI;IACd,MAAM,EAAE,aAAa;IACrB,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,UAAU;IACzB,QAAQ,EAAE,EAAE;IACZ,MAAM,EAAE,EAAE;IACV,QAAQ,EAAE,UAAU;IACpB,SAAS,EAAE,EAAE;IACb,eAAe,EAAE,EAAE;IACnB,SAAS,EAAE,EAAE;IACb,YAAY,EAAE,IAAI;IAClB,IAAI,EAAE,CAAC;IACP,aAAa,EAAE,SAAS;IACxB,QAAQ,EAAE,EAAE;CACb,CAAC;AACF,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"}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"monomer-lib-handler.d.ts","sourceRoot":"","sources":["monomer-lib-handler.ts"],"names":[],"mappings":"AAUA,qBAAa,yBAAyB;IACxB,OAAO,CAAC,MAAM;gBAAN,MAAM,EAAE,GAAG,EAAE;IAEjC,OAAO,IAAI,OAAO;IAUlB,iBAAiB,IAAI,GAAG;IASxB,OAAO,CAAC,cAAc;CAuBvB"}
|
|
@@ -1,90 +0,0 @@
|
|
|
1
|
-
import * as DG from 'datagrok-api/dg';
|
|
2
|
-
import { helmFieldsToPolyToolInputFields, DUMMY_MONOMER, R_GROUP_BLOCK_DUMMY } from '../../utils/const';
|
|
3
|
-
export class PolyToolMonomerLibHandler {
|
|
4
|
-
constructor(rawLib) {
|
|
5
|
-
this.rawLib = rawLib;
|
|
6
|
-
}
|
|
7
|
-
isValid() {
|
|
8
|
-
return this.rawLib.every((entry) => {
|
|
9
|
-
return typeof entry === 'object' &&
|
|
10
|
-
Object.values(helmFieldsToPolyToolInputFields).every((field) => {
|
|
11
|
-
return field in entry &&
|
|
12
|
-
typeof entry[field] === 'string';
|
|
13
|
-
});
|
|
14
|
-
});
|
|
15
|
-
}
|
|
16
|
-
getJsonMonomerLib() {
|
|
17
|
-
const resultLib = [];
|
|
18
|
-
this.rawLib.forEach((rawMonomer) => {
|
|
19
|
-
const monomer = this.prepareMonomer(rawMonomer);
|
|
20
|
-
resultLib.push(monomer);
|
|
21
|
-
});
|
|
22
|
-
return resultLib;
|
|
23
|
-
}
|
|
24
|
-
prepareMonomer(rawMonomer) {
|
|
25
|
-
const monomer = { ...DUMMY_MONOMER };
|
|
26
|
-
Object.entries(helmFieldsToPolyToolInputFields).forEach(([key, value]) => {
|
|
27
|
-
const monomerSymbol = rawMonomer[value];
|
|
28
|
-
//@ts-ignore
|
|
29
|
-
monomer[key] = monomerSymbol;
|
|
30
|
-
});
|
|
31
|
-
let key = "smiles" /* HELM_FIELDS.SMILES */;
|
|
32
|
-
const rawSmiles = rawMonomer[helmFieldsToPolyToolInputFields[key]];
|
|
33
|
-
const smilesHandler = new SmilesHandler(rawSmiles);
|
|
34
|
-
const smiles = smilesHandler.getCappedSmiles();
|
|
35
|
-
monomer[key] = smiles;
|
|
36
|
-
key = "rgroups" /* HELM_FIELDS.RGROUPS */;
|
|
37
|
-
monomer[key] = RGroupHandler.getRGroups(smilesHandler.getNumberOfRGroups());
|
|
38
|
-
key = "molfile" /* HELM_FIELDS.MOLFILE */;
|
|
39
|
-
monomer[key] = new MolBlockHandler(smilesHandler.getSmilesWithRGroups()).getMolfile();
|
|
40
|
-
return monomer;
|
|
41
|
-
}
|
|
42
|
-
}
|
|
43
|
-
class SmilesHandler {
|
|
44
|
-
constructor(rawSmiles) {
|
|
45
|
-
const regex = /\[R(\d+)\]/g;
|
|
46
|
-
let i = 0;
|
|
47
|
-
this.smilesWithRGroups = rawSmiles.replace(regex, (_, capturedDigit) => { ++i; return `[${capturedDigit}*]`; });
|
|
48
|
-
this.numberOfRGroups = i;
|
|
49
|
-
}
|
|
50
|
-
getSmilesWithRGroups() {
|
|
51
|
-
return this.smilesWithRGroups;
|
|
52
|
-
}
|
|
53
|
-
getCappedSmiles() {
|
|
54
|
-
const smiles = this.capRGroups();
|
|
55
|
-
return smiles;
|
|
56
|
-
}
|
|
57
|
-
getNumberOfRGroups() {
|
|
58
|
-
return this.numberOfRGroups;
|
|
59
|
-
}
|
|
60
|
-
capRGroups() {
|
|
61
|
-
let result = this.smilesWithRGroups.replace('[1*]', '[H:1]');
|
|
62
|
-
result = result.replace('[2*]', '[OH:2]');
|
|
63
|
-
return result.replace('[3*]', '[H:3]');
|
|
64
|
-
}
|
|
65
|
-
}
|
|
66
|
-
class RGroupHandler {
|
|
67
|
-
constructor() { }
|
|
68
|
-
;
|
|
69
|
-
static getRGroups(numberOfRGroups) {
|
|
70
|
-
return R_GROUP_BLOCK_DUMMY.slice(0, numberOfRGroups);
|
|
71
|
-
}
|
|
72
|
-
}
|
|
73
|
-
class MolBlockHandler {
|
|
74
|
-
constructor(smilesWithRGroups) {
|
|
75
|
-
this.smilesWithRGroups = smilesWithRGroups;
|
|
76
|
-
}
|
|
77
|
-
getMolfile() {
|
|
78
|
-
let molfile = DG.chem.convert(this.smilesWithRGroups, DG.chem.Notation.Smiles, DG.chem.Notation.MolBlock);
|
|
79
|
-
molfile = this.restoreRGPLine(molfile);
|
|
80
|
-
molfile = this.fixRGroupSymbols(molfile);
|
|
81
|
-
return molfile;
|
|
82
|
-
}
|
|
83
|
-
restoreRGPLine(rawMolfile) {
|
|
84
|
-
return rawMolfile.replace('M ISO', 'M RGP');
|
|
85
|
-
}
|
|
86
|
-
fixRGroupSymbols(molfile) {
|
|
87
|
-
return molfile.replace(/\bR\b/g, 'R#');
|
|
88
|
-
}
|
|
89
|
-
}
|
|
90
|
-
//# sourceMappingURL=monomer-lib-handler.js.map
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
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