@iktos-oss/rdkit-provider
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exports an initialized RDKit instance, with helper functions
175 lines (174 loc) • 4.79 kB
TypeScript
import { RDKitProviderCacheOptions } from '../contexts';
import { AlignmentDetails, DrawingDetails, MolNotation, SourceMolNotation } from './utils/chem';
export declare const RDKIT_WORKER_ACTIONS: {
readonly INIT_RDKIT_MODULE: "INIT_RDKIT_MODULE";
readonly LOCAL_RESPONSE: "LOCAL_RESPONSE";
readonly BROADCASTED_RESPONSE: "BROADCASTED_RESPONSE";
readonly IS_CHIRAL: "IS_CHIRAL";
readonly GET_MORGAN_FP: "GET_MORGAN_FP";
readonly GET_SVG: "GET_SVG";
readonly GET_SVG_FROM_SMARTS: "GET_SVG_FROM_SMARTS";
readonly GET_MOLECULE_DETAILS: "GET_MOLECULE_DETAILS";
readonly DEPRECATED_GET_MOLECULE_DETAILS: "DEPRECATED_GET_MOLECULE_DETAILS";
readonly GET_CANONICAL_FORM_FOR_STRUCTURE: "GET_CANONICAL_FORM_FOR_STRUCTURE";
readonly IS_VALID_SMILES: "IS_VALID_SMILES";
readonly IS_VALID_SMARTS: "IS_VALID_SMARTS";
readonly HAS_MATCHING_SUBSTRUCTURE: "HAS_MATCHING_SUBSTRUCTURE";
readonly GET_SUBSTRUCTURE_MATCH: "GET_SUBSTRUCTURE_MATCH";
readonly TERMINATE: "TERMINATE";
readonly CONVERT_MOL_NOTATION: "CONVERT_MOL_NOTATION";
readonly IS_VALID_MOLBLOCK: "IS_VALID_MOLBLOCK";
readonly REMOVE_HS: "REMOVE_HS";
readonly ADD_HS: "ADD_HS";
readonly GET_NEW_COORDS: "GET_NEW_COORDS";
readonly GET_STEREO_TAGS: "GET_STEREO_TAGS";
};
type ValueOf<T> = T[keyof T];
export type RDKIT_WORKER_ACTIONS_TYPE = ValueOf<typeof RDKIT_WORKER_ACTIONS>;
export declare const getActionResponseIdentifier: (action: RDKIT_WORKER_ACTIONS_TYPE) => string;
export declare const getActionLocalResponseIdentifier: (action: RDKIT_WORKER_ACTIONS_TYPE) => string;
export declare const isLocalResponse: (action: RDKIT_WORKER_ACTIONS_TYPE) => boolean;
export declare const localResponseToResponse: (action: RDKIT_WORKER_ACTIONS_TYPE) => string;
export type WorkerMessage = WorkerMessageNarrower & WorkerMessageGerneric;
export type WorkerMessageNarrower = {
actionType: 'INIT_RDKIT_MODULE';
key: string;
payload: {
rdkitPath?: string;
cache?: RDKitProviderCacheOptions;
preferCoordgen: boolean;
removeHs: boolean;
};
} | {
actionType: 'IS_CHIRAL';
key: string;
payload: {
smiles: string;
};
} | {
actionType: 'GET_MORGAN_FP';
key: string;
payload: {
smiles: string;
options?: {
radius?: number;
nBits?: number;
len?: number;
};
};
} | {
actionType: 'GET_SVG';
key: string;
payload: {
smiles: string;
drawingDetails?: DrawingDetails;
alignmentDetails?: AlignmentDetails;
};
} | {
actionType: 'GET_SVG_FROM_SMARTS';
key: string;
payload: {
smarts: string;
width: number;
height: number;
};
} | {
actionType: 'GET_MOLECULE_DETAILS';
key: string;
payload: {
smiles: string;
};
} | {
actionType: 'DEPRECATED_GET_MOLECULE_DETAILS';
key: string;
payload: {
smiles: string;
};
} | {
actionType: 'GET_CANONICAL_FORM_FOR_STRUCTURE';
key: string;
payload: {
structure: string;
molNotation?: MolNotation;
useQMol?: boolean;
};
} | {
actionType: 'IS_VALID_SMILES';
key: string;
payload: {
smiles: string;
};
} | {
actionType: 'IS_VALID_SMARTS';
key: string;
payload: {
smarts: string;
};
} | {
actionType: 'HAS_MATCHING_SUBSTRUCTURE';
key: string;
payload: {
smiles: string;
substructure: string;
};
} | {
actionType: 'GET_SUBSTRUCTURE_MATCH';
key: string;
payload: {
structure: string;
substructure: string;
};
} | {
actionType: 'TERMINATE';
key: string;
} | {
actionType: 'CONVERT_MOL_NOTATION';
key: string;
payload: {
moleculeString: string;
targetNotation: MolNotation;
sourceNotation?: SourceMolNotation;
useQMol?: boolean;
};
} | {
actionType: 'IS_VALID_MOLBLOCK';
key: string;
payload: {
mdl: string;
};
} | {
actionType: 'REMOVE_HS';
key: string;
payload: {
structure: string;
};
} | {
actionType: 'ADD_HS';
key: string;
payload: {
structure: string;
};
} | {
actionType: 'GET_NEW_COORDS';
key: string;
payload: {
structure: string;
useCoordGen?: boolean;
};
} | {
actionType: 'GET_STEREO_TAGS';
key: string;
payload: {
structure: string;
};
};
export type ActionWorkerMessageNarrowerApplier<ActionType extends RDKIT_WORKER_ACTIONS_TYPE> = {
actionType: ActionType;
key: string;
} & WorkerMessageNarrower;
interface WorkerMessageGerneric {
actionType: RDKIT_WORKER_ACTIONS_TYPE;
key: string;
payload?: unknown;
}
export {};