Class CIPStereoRecognizer
- java.lang.Object
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- chemaxon.core.calculations.stereo.CIPStereoRecognizer
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@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:
CIPStereoDescriptorIface.CIPValue.TetrahedralStereoValue
,CIPStereoDescriptorIface.CIPValue.AxialStereoValue
,CIPStereoDescriptorIface.CIPValue.AtropStereoValue
,CIPStereoDescriptorIface.CIPValue.CisTransStereoValue
,TetrahedralStereoDescriptor
,AxialStereoDescriptor
,AtropStereoDescriptor
,CisTransStereoDescriptor
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Constructor Summary
Constructors Constructor Description CIPStereoRecognizer()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method Description static 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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Method Detail
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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)
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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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