@iktos-oss/rdkit-provider
Version:
exports an initialized RDKit instance, with helper functions
76 lines (75 loc) • 3.3 kB
TypeScript
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>;