public interface IMolDescriptors
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() |
double getAPolDescriptor()
double getCPSADescriptor() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
int getCovalentCount()
int getEccentricConnectivityIndexDescriptor()
double getFragmentComplexityDescriptor()
int getHBondAcceptors(boolean checkAromaticity) throws org.openscience.cdk.exception.CDKException
checkAromaticity
- org.openscience.cdk.exception.CDKException
int getHBondDoners(boolean checkAromaticity) throws org.openscience.cdk.exception.CDKException
checkAromaticity
- org.openscience.cdk.exception.CDKException
int getHeavyAtomCount()
int getLargestPiSystemDescriptor(boolean checkAromaticity) throws org.openscience.cdk.exception.CDKException
checkAromaticity
- org.openscience.cdk.exception.CDKException
double getMolecularWeight() throws org.openscience.cdk.exception.CDKException
org.openscience.cdk.exception.CDKException
double getPetitjeanNumberDescriptor()
int getRotatableBondsCountDescriptor(boolean includeTerminals, boolean excludeAmides) throws org.openscience.cdk.exception.CDKException
includeTerminals
- excludeAmides
- org.openscience.cdk.exception.CDKException
double getTPSADescriptor(boolean checkAromaticity) throws org.openscience.cdk.exception.CDKException
checkAromaticity
- org.openscience.cdk.exception.CDKException
double getTotalCharge()
double getVAdjMaDescriptor()
double getXlogP(boolean checkAromaticity) throws org.openscience.cdk.exception.CDKException
checkAromaticity
- org.openscience.cdk.exception.CDKException
double getZagrebIndexDescriptor()