public class PKASmartsDescriptor extends Object implements org.openscience.cdk.qsar.IMolecularDescriptor
Adam C. Lee, Jing-yu Yu, and Gordon M. Crippen, pKa Prediction of Monoprotic Small Molecules the SMARTS Way
http://pubs.acs.org/cgi-bin/abstract.cgi/jcisd8/asap/abs/ci8001815.html
Modifier and Type | Field and Description |
---|---|
protected static Logger |
logger |
protected PKANode |
root |
static String[] |
title |
protected Hashtable<Integer,PKANode> |
tree |
Constructor and Description |
---|
PKASmartsDescriptor() |
Modifier and Type | Method and Description |
---|---|
org.openscience.cdk.qsar.DescriptorValue |
calculate(org.openscience.cdk.interfaces.IAtomContainer arg0) |
String[] |
getDescriptorNames() |
org.openscience.cdk.qsar.result.IDescriptorResult |
getDescriptorResultType() |
String[] |
getParameterNames() |
Object[] |
getParameters() |
Object |
getParameterType(String arg0) |
org.openscience.cdk.qsar.DescriptorSpecification |
getSpecification() |
Hashtable<Integer,PKANode> |
getTree() |
void |
initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0) |
protected PKANode |
initialize() |
void |
setParameters(Object[] arg0) |
protected PKANode |
traverse(org.openscience.cdk.interfaces.IAtomContainer ac,
PKANode node,
ArrayList<String> trace) |
protected static Logger logger
public static String[] title
protected PKANode root
public void initialise(org.openscience.cdk.interfaces.IChemObjectBuilder arg0)
initialise
in interface org.openscience.cdk.qsar.IDescriptor
public org.openscience.cdk.qsar.DescriptorValue calculate(org.openscience.cdk.interfaces.IAtomContainer arg0)
calculate
in interface org.openscience.cdk.qsar.IMolecularDescriptor
public org.openscience.cdk.qsar.result.IDescriptorResult getDescriptorResultType()
getDescriptorResultType
in interface org.openscience.cdk.qsar.IMolecularDescriptor
public String[] getParameterNames()
getParameterNames
in interface org.openscience.cdk.qsar.IDescriptor
public Object getParameterType(String arg0)
getParameterType
in interface org.openscience.cdk.qsar.IDescriptor
public Object[] getParameters()
getParameters
in interface org.openscience.cdk.qsar.IDescriptor
public org.openscience.cdk.qsar.DescriptorSpecification getSpecification()
getSpecification
in interface org.openscience.cdk.qsar.IDescriptor
public void setParameters(Object[] arg0) throws org.openscience.cdk.exception.CDKException
setParameters
in interface org.openscience.cdk.qsar.IDescriptor
org.openscience.cdk.exception.CDKException
protected PKANode traverse(org.openscience.cdk.interfaces.IAtomContainer ac, PKANode node, ArrayList<String> trace) throws SMARTSException
SMARTSException
protected PKANode initialize() throws IOException
IOException
public String[] getDescriptorNames()
getDescriptorNames
in interface org.openscience.cdk.qsar.IDescriptor
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