mutant.descriptors
Class DescriptorMolarRefractivity
java.lang.Object
mutant.descriptors.DescriptorMolarRefractivity
- All Implemented Interfaces:
- org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor
public class DescriptorMolarRefractivity
- extends java.lang.Object
- implements org.openscience.cdk.qsar.IMolecularDescriptor
This is now a wrapper of Joelib MolarRefractivity, but needs to be rewritten without joelib.
[wc99] S. A. Wildman and G. M. Crippen, Prediction of Physicochemical Parameters by Atomic Contributions, J. Chem. Inf. Comput. Sci., 39, 868-873, 1999
- Author:
- Nina Jeliazkova
Field Summary |
protected joelib.desc.types.MolarRefractivity |
mr
|
protected static java.lang.String[] |
names
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
names
protected static java.lang.String[] names
mr
protected joelib.desc.types.MolarRefractivity mr
DescriptorMolarRefractivity
public DescriptorMolarRefractivity()
calculate
public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
- Specified by:
calculate
in interface org.openscience.cdk.qsar.IMolecularDescriptor
getDescriptorResultType
public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()
- Specified by:
getDescriptorResultType
in interface org.openscience.cdk.qsar.IMolecularDescriptor
getParameterNames
public java.lang.String[] getParameterNames()
- Specified by:
getParameterNames
in interface org.openscience.cdk.qsar.IDescriptor
getParameterType
public java.lang.Object getParameterType(java.lang.String arg0)
- Specified by:
getParameterType
in interface org.openscience.cdk.qsar.IDescriptor
getParameters
public java.lang.Object[] getParameters()
- Specified by:
getParameters
in interface org.openscience.cdk.qsar.IDescriptor
getSpecification
public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()
- Specified by:
getSpecification
in interface org.openscience.cdk.qsar.IDescriptor
setParameters
public void setParameters(java.lang.Object[] arg0)
throws org.openscience.cdk.exception.CDKException
- Specified by:
setParameters
in interface org.openscience.cdk.qsar.IDescriptor
- Throws:
org.openscience.cdk.exception.CDKException
getDescriptorNames
public java.lang.String[] getDescriptorNames()
- Specified by:
getDescriptorNames
in interface org.openscience.cdk.qsar.IDescriptor
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