public class CDKMolecularDescriptor extends MoleculeInitializer implements IMolDescriptors
Constructor and Description |
---|
CDKMolecularDescriptor(org.openscience.cdk.interfaces.IAtomContainer molecule) |
CDKMolecularDescriptor(java.lang.String molFile) |
Modifier and Type | Method and Description |
---|---|
double |
getAPolDescriptor() |
int |
getCovalentCount() |
double |
getCPSADescriptor() |
int |
getEccentricConnectivityIndexDescriptor() |
double |
getFragmentComplexityDescriptor() |
int |
getHBondAcceptors(boolean checkAromaticity) |
int |
getHBondDoners(boolean checkAromaticity) |
int |
getHeavyAtomCount() |
int |
getLargestPiSystemDescriptor(boolean checkAromaticity) |
double |
getMolecularWeight() |
double |
getPetitjeanNumberDescriptor() |
int |
getRotatableBondsCountDescriptor(boolean includeTerminals,
boolean excludeAmides) |
double |
getTotalCharge() |
double |
getTPSADescriptor(boolean checkAromaticity) |
double |
getVAdjMaDescriptor() |
double |
getXlogP(boolean checkAromaticity) |
double |
getZagrebIndexDescriptor() |
initializeMolecule, testIsSubgraphHeuristics
public CDKMolecularDescriptor(org.openscience.cdk.interfaces.IAtomContainer molecule) throws org.openscience.cdk.exception.CDKException
molecule
- org.openscience.cdk.exception.CDKException
public CDKMolecularDescriptor(java.lang.String molFile) throws java.lang.Exception
molFile
- java.lang.Exception
public int getHBondAcceptors(boolean checkAromaticity)
getHBondAcceptors
in interface IMolDescriptors
checkAromaticity
- public int getHBondDoners(boolean checkAromaticity)
getHBondDoners
in interface IMolDescriptors
checkAromaticity
- public double getXlogP(boolean checkAromaticity)
getXlogP
in interface IMolDescriptors
checkAromaticity
- public double getTPSADescriptor(boolean checkAromaticity)
getTPSADescriptor
in interface IMolDescriptors
checkAromaticity
- public double getCPSADescriptor()
getCPSADescriptor
in interface IMolDescriptors
public double getZagrebIndexDescriptor()
getZagrebIndexDescriptor
in interface IMolDescriptors
public double getAPolDescriptor()
getAPolDescriptor
in interface IMolDescriptors
public double getFragmentComplexityDescriptor()
getFragmentComplexityDescriptor
in interface IMolDescriptors
public double getPetitjeanNumberDescriptor()
getPetitjeanNumberDescriptor
in interface IMolDescriptors
public double getVAdjMaDescriptor()
getVAdjMaDescriptor
in interface IMolDescriptors
public double getMolecularWeight()
getMolecularWeight
in interface IMolDescriptors
public int getRotatableBondsCountDescriptor(boolean includeTerminals, boolean excludeAmides)
getRotatableBondsCountDescriptor
in interface IMolDescriptors
includeTerminals
- excludeAmides
- public int getLargestPiSystemDescriptor(boolean checkAromaticity)
getLargestPiSystemDescriptor
in interface IMolDescriptors
checkAromaticity
- public int getEccentricConnectivityIndexDescriptor()
getEccentricConnectivityIndexDescriptor
in interface IMolDescriptors
public double getTotalCharge()
getTotalCharge
in interface IMolDescriptors
public int getHeavyAtomCount()
getHeavyAtomCount
in interface IMolDescriptors
public int getCovalentCount()
getCovalentCount
in interface IMolDescriptors