Class CIPStereoRecognizer
java.lang.Object
chemaxon.core.calculations.stereo.CIPStereoRecognizer
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:
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CIPStereoDescriptorIface.CIPValue.TetrahedralStereoValue
CIPStereoDescriptorIface.CIPValue.AxialStereoValue
CIPStereoDescriptorIface.CIPValue.AtropStereoValue
CIPStereoDescriptorIface.CIPValue.CisTransStereoValue
TetrahedralStereoDescriptor
AxialStereoDescriptor
AtropStereoDescriptor
CisTransStereoDescriptor
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionstatic Collection<CIPStereoDescriptorIface>
calculateCIPStereoDescriptors
(MoleculeGraph molecule) Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.static Collection<CIPStereoDescriptorIface>
calculateCIPStereoDescriptors
(MoleculeGraph molecule, boolean iupac) static Collection<CIPStereoDescriptorIface>
calculateCIPStereoDescriptors
(MoleculeGraph molecule, EnumSet<CIPStereoDescriptorIface.CIPType> descriptorTypes) Calculates the Cahn-Ingold-Prelog (CIP) stereo descriptors for a specified molecule.
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Constructor Details
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CIPStereoRecognizer
public CIPStereoRecognizer()
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Method Details
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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
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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 fordescriptorTypes
- descriptors which should be calculated- Returns:
- the calculated stereo descriptors
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