Package chemaxon.calculations.cip
Class CIPStereoCalculator
java.lang.Object
chemaxon.calculations.cip.CIPStereoCalculator
Stereo calculator with the Cahn, Ingold, Prelog priority rules. Detects the
tetrahedral, axial, cis/trans and atrop stereo features.
- Since:
- Marvin 6.4, 2014.05.16.
-
Method Summary
Modifier and TypeMethodDescriptionstatic Collection<CIPStereoDescriptorIface>
static Collection<CIPStereoDescriptorIface>
calculateCIPStereoDescriptors
(MoleculeGraph mol, boolean iupac) static Collection<CIPStereoDescriptorIface>
calculateCIPStereoDescriptors
(MoleculeGraph mol, EnumSet<CIPStereoDescriptorIface.CIPType> types, boolean iupac) Calculates the stereo descriptors of the given molecule.
-
Method Details
-
calculateCIPStereoDescriptors
-
calculateCIPStereoDescriptors
public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol, boolean iupac) -
calculateCIPStereoDescriptors
public static Collection<CIPStereoDescriptorIface> calculateCIPStereoDescriptors(MoleculeGraph mol, EnumSet<CIPStereoDescriptorIface.CIPType> types, boolean iupac) Calculates the stereo descriptors of the given molecule.- Parameters:
mol
- molecule to process- Returns:
- collection of the calculated descriptors
-