pubchem/lib-esm/compoundData/CompoundData.d.ts

pubchem simplifies the data retrieval from the PubChem API.

export type DataType = any;
export interface ComputedData {
    /**
     * Value of the property
     * @type {Number}
     * @default null
     */
    value: number | null;
    /**
     * Human readable name of the property
     * @type {String}
     * @default null
     */
    label: string | null;
    /**
     * Description of the property
     * @type {String}
     * @default null
     */
    description: string | null;
    /**
     * Units of the property
     * @type {String}
     */
    units?: string;
    reference: {
        /**
         * URL of the reference
         * @type {String}
         */
        url?: string;
        /**
         * Name of the source
         * @type {String}
         */
        sourceName?: string;
        /**
         * Name of the reference
         * @type {String}
         */
        name?: string;
        /**
         * Description of the reference
         * @type {String}
         * @default null
         */
        description: string | null;
    };
}
export declare class CompoundData {
    data: DataType;
    constructor(data: DataType);
    getReferences(): any;
    getExperimentalData(options: any): {
        boilingPoint: import("./experimental/extractExperimentalData").ExperimentalData[];
        density: import("./experimental/extractExperimentalData").ExperimentalData[];
        flashPoint: import("./experimental/extractExperimentalData").ExperimentalData[];
        meltingPoint: import("./experimental/extractExperimentalData").ExperimentalData[];
        solubility: import("./experimental/extractExperimentalData").ExperimentalData[];
        vaporPressure: import("./experimental/extractExperimentalData").ExperimentalData[];
        refractiveIndex: import("./experimental/extractExperimentalData").ExperimentalData[];
    };
    getIdentifiers(): {
        formula: {
            value: any;
            label: string;
            description: any;
        };
        inchi: {
            value: any;
            label: string;
            description: any;
        };
        inchiKey: {
            value: any;
            label: string;
            description: any;
        };
        smiles: {
            value: any;
            label: string;
            description: any;
        };
    };
    get computed(): {
        hydrogenBondDonorCount: ComputedData;
        hydrogenBondAcceptorCount: ComputedData;
        rotableBondCount: ComputedData;
        heavyAtomCount: ComputedData;
        formalCharge: ComputedData;
        complexity: ComputedData;
        tpsa: ComputedData;
        xLogP3: ComputedData;
    };
    /**
     * Property containing a summary of GHS information
     */
    get ghs(): {
        pictograms: any[];
        hStatements: any[];
        pStatements: any[];
    };
    getGHSSummary(options: any): {
        pictograms: any[];
        hStatements: any[];
        pStatements: any[];
    };
    /**
     * Canonical SMILES
     */
    getSMILES(): {
        value: any;
        label: string;
        description: any;
    };
    /**
     * Return molecular formula in Hill notation
     */
    getFormula(): {
        value: any;
        label: string;
        description: any;
    };
    /**
     * Return the International Chemical Identifier (InChI) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard
     */
    getInChI(): {
        value: any;
        label: string;
        description: any;
    };
    /**
     * International Chemical Identifier hash (InChIKey) computed from chemical structure using the International Union of Pure and Applied Chemistry (IUPAC) standard.
     */
    getInChIKey(): {
        value: any;
        label: string;
        description: any;
    };
    /**
     * Detailed information about GHS information
     */
    getGHS(): import("./safety/getGHS").GHSData;
    getMeltingPoint(options: any): import("./experimental/extractExperimentalData").ExperimentalData[];
    getBoilingPoint(options: any): import("./experimental/extractExperimentalData").ExperimentalData[];
    getDensity(options: any): import("./experimental/extractExperimentalData").ExperimentalData[];
    getVaporPressure(options: any): import("./experimental/extractExperimentalData").ExperimentalData[];
    getSolubility(): import("./experimental/extractExperimentalData").ExperimentalData[];
    getFlashPoint(options: any): import("./experimental/extractExperimentalData").ExperimentalData[];
    toJSON(): {};
}
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