public class TemplateHandler3D extends Object
Modifier and Type | Method and Description |
---|---|
static BitSet |
getBitSetFromFile(StringTokenizer st) |
static TemplateHandler3D |
getInstance() |
IRingSet |
getLargestRingSet(List<IRingSet> ringSystems)
Returns the largest (number of atoms) ring set in a molecule
|
IAtomContainer |
getTemplateAt(int position)
Gets the templateAt attribute of the TemplateHandler object
|
int |
getTemplateCount()
Gets the templateCount attribute of the TemplateHandler object
|
void |
mapTemplates(IAtomContainer ringSystems,
double NumberOfRingAtoms)
Checks if one of the loaded templates is a substructure in the given
Molecule.
|
public static TemplateHandler3D getInstance() throws CDKException
CDKException
public static BitSet getBitSetFromFile(StringTokenizer st) throws Exception
Exception
public IRingSet getLargestRingSet(List<IRingSet> ringSystems)
ringSystems
- RingSystems of a moleculepublic void mapTemplates(IAtomContainer ringSystems, double NumberOfRingAtoms) throws CDKException, CloneNotSupportedException
ringSystems
- AtomContainer from the ring systems.NumberOfRingAtoms
- doubleCloneNotSupportedException
- The atomcontainer cannot be cloned.CDKException
public int getTemplateCount()
public IAtomContainer getTemplateAt(int position)
position
- Description of the Parameter