@iktos-oss/rdkit-provider/lib/esm/src/worker/utils/chem.d.ts

exports an initialized RDKit instance, with helper functions

import { RDKitColor } from '../../types';
import { CIPAtoms, CIPBonds } from '../types';
export declare const getSvg: ({ smiles, drawingDetails, alignmentDetails, }: {
    smiles: string;
    drawingDetails?: DrawingDetails | undefined;
    alignmentDetails?: AlignmentDetails | undefined;
}) => string | null;
export declare const getSvgFromSmarts: ({ smarts, width, height }: {
    smarts: string;
    width: number;
    height: number;
}) => string | null;
export type DeprecatedMoleculeBasicDetails = {
    numAtoms: number;
    numRings: number;
};
type MoleculeFullDetails = Descriptors;
export declare function getMoleculeDetails(params: {
    smiles: string;
    returnFullDetails: true;
}): MoleculeFullDetails | null;
export declare function getMoleculeDetails(params: {
    smiles: string;
    returnFullDetails: false;
}): DeprecatedMoleculeBasicDetails | null;
export declare const getCanonicalFormForStructure: ({ structure, useQMol, }: {
    structure: string;
    molNotation?: MolNotation | undefined;
    useQMol?: boolean | undefined;
}) => string | null;
export declare const isChiral: (smiles: string) => boolean;
export declare const getMorganFp: ({ smiles, options, }: {
    smiles: string;
    options?: {
        radius?: number | undefined;
        nBits?: number | undefined;
        len?: number | undefined;
    } | undefined;
}) => string;
export declare const isValidSmiles: (smiles: string) => boolean;
export declare const isValidSmarts: (smarts: string) => boolean;
export declare const hasMatchingSubstructure: ({ smiles, substructure }: {
    smiles: string;
    substructure: string;
}) => boolean;
export declare const getMatchingSubstructure: ({ structure, substructure }: {
    structure: string;
    substructure: string;
}) => {
    matchingAtoms: number[];
    matchingBonds: number[];
} | null;
export declare const isValidMolBlock: (mdl: string) => boolean;
/**
 * Convert molecule structure to given notation (smiles, smarts, molblock, ...)
 * Warning: some notations like inchi and aromatic_form don't work with qmol
 */
export declare const convertMolNotation: ({ moleculeString, targetNotation, sourceNotation, useQMol, }: {
    moleculeString: string;
    targetNotation: MolNotation;
    sourceNotation?: SourceMolNotation | undefined;
    useQMol?: boolean | undefined;
}) => string | null;
export declare const getNewCoords: (structure: string, useCoordGen?: boolean) => string | null;
export declare const removeHs: (structure: string) => string | null;
export declare const addHs: (structure: string) => string | null;
export declare const getStereoTags: (structure: string) => {
    CIP_atoms: CIPAtoms;
    CIP_bonds: CIPBonds;
};
export interface AlignmentDetails {
    molBlock: string;
    highlightColor?: RDKitColor;
}
export interface DrawingDetails {
    width: number;
    height: number;
    bondLineWidth?: number;
    backgroundColour?: RDKitColor;
    highlightColour?: RDKitColor;
    highlightRadius?: number;
    fixedBondLength?: number;
    addAtomIndices?: boolean;
    atoms?: number[];
    bonds?: number[];
    highlightAtomColors?: Record<number, RDKitColor>;
    highlightBondColors?: Record<number, RDKitColor>;
}
export type MolNotation = 'aromatic_form' | 'cxsmiles' | 'inchi' | 'kekule_form' | 'molblock' | 'smarts' | 'smiles' | 'v3Kmolblock';
export type SourceMolNotation = 'smarts' | 'smiles' | 'molblock';
export type Descriptors = {
    amw: number;
    chi0n: number;
    chi0v: number;
    chi1n: number;
    chi1v: number;
    chi2n: number;
    chi2v: number;
    chi3n: number;
    chi3v: number;
    chi4n: number;
    chi4v: number;
    CrippenClogP: number;
    CrippenMR: number;
    exactmw: number;
    FractionCSP3: number;
    hallKierAlpha: number;
    kappa1: number;
    kappa2: number;
    kappa3: number;
    labuteASA: number;
    lipinskiHBA: number;
    lipinskiHBD: number;
    NumAliphaticHeterocycles: number;
    NumAliphaticRings: number;
    NumAmideBonds: number;
    NumAromaticHeterocycles: number;
    NumAromaticRings: number;
    NumAtoms: number;
    NumAtomStereoCenters: number;
    NumBridgeheadAtoms: number;
    NumHBA: number;
    NumHBD: number;
    NumHeavyAtoms: number;
    NumHeteroatoms: number;
    NumHeterocycles: number;
    NumRings: number;
    NumRotatableBonds: number;
    NumSaturatedHeterocycles: number;
    NumSaturatedRings: number;
    NumSpiroAtoms: number;
    NumUnspecifiedAtomStereoCenters: number;
    Phi: number;
    tpsa: number;
};
export type SubstructMatch = {
    atoms?: number[];
    bonds?: number[];
};
export {};