@iktos/rdkitjs
Version:
RDKit-js implementation based on RDKit's original c++ source and emscripten
27 lines (26 loc) • 867 B
TypeScript
import MoleculeBase from './MoleculeBase';
import { Mol } from '../../types';
declare type GetMorganFP = {
radius: number;
nBits: number;
useChirality?: boolean;
useBondTypes?: boolean;
onlyNonzeroInvariants?: boolean;
useFeatures?: boolean;
};
export default class MoleculeFull extends MoleculeBase {
_inchi: string | null;
_inchiKey: string | null;
_1dDescriptors: number[];
_fingerprints: Map<number, number[]>;
constructor(mol: Mol);
static fromSmarts(smarts: string): MoleculeFull;
static fromSmiles(smiles: string): MoleculeFull;
static getInchikeyForInchi(inchi: string): string;
get1DDescriptors(): number[];
getMorganFP(opts: GetMorganFP): number[];
getInchi(): string;
getInchiKey(): string;
hasSubstructMatchStr(smilesRef: string): boolean;
}
export {};