Class TemplateExtractor
- java.lang.Object
-
- org.openscience.cdk.modeling.builder3d.TemplateExtractor
-
-
Constructor Summary
Constructors Constructor Description TemplateExtractor()
-
Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description void
cleanDataSet(String dataFile)
IAtomContainer
createAnyAtomAtomContainer(IAtomContainer atomContainer)
void
extractUniqueRingSystemsFromFile(String dataFile)
static void
main(String[] args)
void
makeCanonicalSmileFromRingSystems(String dataFileIn, String dataFileOut)
void
makeFingerprintFromRingSystems(String dataFileIn, String dataFileOut, boolean anyAtom, boolean anyAtomAnyBond)
List<IBitFingerprint>
makeFingerprintsFromSdf(boolean anyAtom, boolean anyAtomAnyBond, Map<String,Integer> timings, BufferedReader fin, int limit)
void
PartitionRingsFromComplexRing(String dataFile)
void
ReadNCISdfFileAsTemplate(String dataFile)
IAtomContainer
removeLoopBonds(IAtomContainer molecule, int position)
IAtomContainer
resetFlags(IAtomContainer ac)
void
writeChemModel(IAtomContainerSet som, String file, String endFix)
-
-
-
Method Detail
-
cleanDataSet
public void cleanDataSet(String dataFile)
-
ReadNCISdfFileAsTemplate
public void ReadNCISdfFileAsTemplate(String dataFile)
-
PartitionRingsFromComplexRing
public void PartitionRingsFromComplexRing(String dataFile)
-
extractUniqueRingSystemsFromFile
public void extractUniqueRingSystemsFromFile(String dataFile)
-
writeChemModel
public void writeChemModel(IAtomContainerSet som, String file, String endFix)
-
makeCanonicalSmileFromRingSystems
public void makeCanonicalSmileFromRingSystems(String dataFileIn, String dataFileOut)
-
makeFingerprintsFromSdf
public List<IBitFingerprint> makeFingerprintsFromSdf(boolean anyAtom, boolean anyAtomAnyBond, Map<String,Integer> timings, BufferedReader fin, int limit) throws Exception
- Throws:
Exception
-
makeFingerprintFromRingSystems
public void makeFingerprintFromRingSystems(String dataFileIn, String dataFileOut, boolean anyAtom, boolean anyAtomAnyBond) throws Exception
- Throws:
Exception
-
removeLoopBonds
public IAtomContainer removeLoopBonds(IAtomContainer molecule, int position)
-
createAnyAtomAtomContainer
public IAtomContainer createAnyAtomAtomContainer(IAtomContainer atomContainer) throws Exception
- Throws:
Exception
-
resetFlags
public IAtomContainer resetFlags(IAtomContainer ac)
-
main
public static void main(String[] args)
-
-