Class CIPStereoRecognizer

java.lang.Object
chemaxon.core.calculations.stereo.CIPStereoRecognizer

@PublicAPI public class CIPStereoRecognizer extends Object
Detection of Cahn-Ingold-Prelog (CIP) stereo descriptors: tetrahedral, axial, cis/trans and atrop stereo features.
Since:
Marvin 5.6, 2011.06.03.
See Also:
  • Constructor Details

    • CIPStereoRecognizer

      public CIPStereoRecognizer()
  • Method Details

    • 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, boolean iupac)
    • 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