toxTree.tree.rules
Class InChILookupFile
java.lang.Object
toxTree.tree.rules.InChILookupFile
- All Implemented Interfaces:
- ILookupFile
public class InChILookupFile
- extends java.lang.Object
- implements ILookupFile
In-memory InChI lookup. Should be fine for few hundreds compounds found in bodymol & foodmol.
- Author:
- nina
Field Summary |
protected java.io.File |
file
|
protected ambit2.core.processors.structure.InchiProcessor |
inchiProcessor
|
protected java.util.List<java.lang.String> |
inchis
|
Methods inherited from class java.lang.Object |
clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait |
file
protected java.io.File file
inchiProcessor
protected ambit2.core.processors.structure.InchiProcessor inchiProcessor
inchis
protected java.util.List<java.lang.String> inchis
InChILookupFile
public InChILookupFile(java.io.File file)
throws java.io.IOException,
org.openscience.cdk.exception.CDKException
- Throws:
java.io.IOException
org.openscience.cdk.exception.CDKException
find
public boolean find(org.openscience.cdk.interfaces.IAtomContainer mol)
throws DecisionMethodException
- Specified by:
find
in interface ILookupFile
- Throws:
DecisionMethodException
readFileInchi
public void readFileInchi()
throws java.lang.Exception
- Throws:
java.lang.Exception
readFile
public void readFile()
throws java.lang.Exception
- Throws:
java.lang.Exception
isEnabled
public boolean isEnabled()
- Specified by:
isEnabled
in interface ILookupFile
getFile
public java.io.File getFile()
- Specified by:
getFile
in interface ILookupFile
setFile
public void setFile(java.io.File file)
throws java.io.IOException
- Specified by:
setFile
in interface ILookupFile
- Throws:
java.io.IOException
toString
public java.lang.String toString()
- Overrides:
toString
in class java.lang.Object
size
public int size()
- Specified by:
size
in interface ILookupFile
Copyright © 2004-2012 Ideaconsult Ltd.. All Rights Reserved.