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@iktos-oss/rdkit-provider

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exports an initialized RDKit instance, with helper functions

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import { AlignmentDetails, DrawingDetails, MolNotation, SourceMolNotation } from '../worker/utils/chem'; import { PayloadResponseType } from '../worker/worker'; export declare const getSvg: (worker: Worker, { smiles, drawingDetails, alignmentDetails, }: { smiles: string; drawingDetails?: DrawingDetails | undefined; alignmentDetails?: AlignmentDetails | undefined; }) => Promise<import("..").GetSVGOutputType>; export declare const getSvgFromSmarts: (worker: Worker, { smarts, width, height }: { smarts: string; width: number; height: number; }) => Promise<import("..").GetSVGOutputType>; export declare function getMoleculeDetails(worker: Worker, params: { smiles: string; returnFullDetails: true; }): Promise<PayloadResponseType<'GET_MOLECULE_DETAILS'>>; export declare function getMoleculeDetails(worker: Worker, params: { smiles: string; returnFullDetails?: false | undefined; }): Promise<PayloadResponseType<'DEPRECATED_GET_MOLECULE_DETAILS'>>; export declare const getCanonicalFormForStructure: (worker: Worker, { structure, molNotation, useQMol }: { structure: string; molNotation?: MolNotation | undefined; useQMol?: boolean | undefined; }) => Promise<import("..").GetCanonicalFormOutputType>; export declare const isChiral: (worker: Worker, { smiles }: { smiles: string; }) => Promise<boolean>; export declare const getMorganFp: (worker: Worker, params: { smiles: string; options?: { radius?: number; nBits?: number; len?: number; }; }) => Promise<string>; export declare const isValidSmiles: (worker: Worker, { smiles }: { smiles: string; }) => Promise<import("..").IsValidOutputType>; export declare const isValidSmarts: (worker: Worker, { smarts }: { smarts: string; }) => Promise<import("..").IsValidOutputType>; export declare const hasMatchingSubstructure: (worker: Worker, { smiles, substructure }: { smiles: string; substructure: string; }) => Promise<import("..").HasMatchingOutputType>; export declare const getMatchingSubstructure: (worker: Worker, { structure, substructure }: { structure: string; substructure: string; }) => Promise<{ matchingAtoms: number[]; matchingBonds: number[]; } | null>; export declare const isValidMolBlock: (worker: Worker, { mdl }: { mdl: string; }) => Promise<import("..").IsValidOutputType>; export declare const convertMolNotation: (worker: Worker, { moleculeString, targetNotation, sourceNotation, useQMol, }: { moleculeString: string; targetNotation: MolNotation; sourceNotation?: SourceMolNotation | undefined; useQMol?: boolean | undefined; }) => Promise<import("..").ConvertMolNotationOutputType>; export declare const removeHs: (worker: Worker, { structure }: { structure: string; }) => Promise<import("..").GetMDLOutputType>; export declare const addHs: (worker: Worker, { structure }: { structure: string; }) => Promise<import("..").GetMDLOutputType>; export declare const getNewCoords: (worker: Worker, { structure, useCoordGen }: { structure: string; useCoordGen?: boolean | undefined; }) => Promise<import("..").GetMDLOutputType>; export declare const getStereoTags: (worker: Worker, { structure }: { structure: string; }) => Promise<import("..").GetSteroTagsOutputType>;