Function getDiastereotopicAtomIDsFromMolfile

  • getDiastereotopicAtomIDsFromMolfile(OCL, molfile): {
        diaIDs: {
            hydrogenOCLIDs: never[];
            nbHydrogens: number;
            oclID: any;
        }[];
        map: {};
        molecule: Molecule;
    }

  • Parse a molfile and returns an object containing the molecule, the map and the diaIDs The map allows to reload properties assigned to the atom molfile Please take care than numbering of atoms starts at 0 !

    Parameters

    • OCL: __module

      openchemlib library

    • molfile: string

    Returns {
        diaIDs: {
            hydrogenOCLIDs: never[];
            nbHydrogens: number;
            oclID: any;
        }[];
        map: {};
        molecule: Molecule;
    }

    • diaIDs: {
          hydrogenOCLIDs: never[];
          nbHydrogens: number;
          oclID: any;
      }[]
    • map: {}
      • molecule: Molecule

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