mutant.descriptors
Class DescriptorIDist
java.lang.Object
mutant.descriptors.DescriptorIDist
- All Implemented Interfaces:
- org.openscience.cdk.qsar.IDescriptor, org.openscience.cdk.qsar.IMolecularDescriptor
public class DescriptorIDist
- extends java.lang.Object
- implements org.openscience.cdk.qsar.IMolecularDescriptor
The indicator variable Idist is a structural parameter coding for the
presence (Idist = 1, otherwise Idist = 0) of crowded substituents on the positions
3'-, 4'- and 5'- of 4-aminobiphenyl.
In particular, Methyl, Ethyl or Propyl substituents are not defined as
crowded, whilst tri-substituted methyl and butyl (or bigger) substituents are defined
as crowded substituents.
For the other functional groups, those who have Partial MR values >= 1.96 (butyl), should have Idist =1.
Please note that trifluoromethyl has Idist=1 irrespective of the MR value (0.5)
- Author:
- Nina Jeliazkova
Field Summary |
protected java.lang.String[] |
names
|
protected ambit2.smarts.query.ISmartsPattern[] |
smarts
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
names
protected java.lang.String[] names
smarts
protected ambit2.smarts.query.ISmartsPattern[] smarts
DescriptorIDist
public DescriptorIDist()
throws java.lang.Exception
- Throws:
java.lang.Exception
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
getDescriptorNames
public java.lang.String[] getDescriptorNames()
- Specified by:
getDescriptorNames
in interface org.openscience.cdk.qsar.IDescriptor
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
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