Class CIPStereoRecognizer

    • Constructor Detail

      • CIPStereoRecognizer

        public CIPStereoRecognizer()
    • Method Detail

      • calculateCIPStereoDescriptors

        public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors​(MoleculeGraph molecule)
        Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.
        Parameters:
        molecule - the molecule to calculate the stereo descriptors for
        Returns:
        the calculated stereo descriptors
      • calculateCIPStereoDescriptors

        public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors​(MoleculeGraph molecule,
                                                                                         EnumSet<CIPStereoDescriptorIface.CIPType> descriptorTypes)
        Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.
        Parameters:
        molecule - the molecule to calculate the stereo descriptors for
        descriptorTypes - descriptors which should be calculated
        Returns:
        the calculated stereo descriptors