@TestClass(value="org.openscience.cdk.atomtype.SybylAtomTypeMatcherTest") public class SybylAtomTypeMatcher extends Object implements IAtomTypeMatcher
CDKAtomTypeMatcher
for perception and then maps CDK to Sybyl atom types.Modifier and Type | Method and Description |
---|---|
IAtomType[] |
findMatchingAtomType(IAtomContainer atomContainer)
Method that assigns atom types to atoms in the given atom container.
|
IAtomType |
findMatchingAtomType(IAtomContainer atomContainer,
IAtom atom)
Sybyl atom type perception for a single atom.
|
static SybylAtomTypeMatcher |
getInstance(IChemObjectBuilder builder) |
@TestMethod(value="testGetInstance_IChemObjectBuilder") public static SybylAtomTypeMatcher getInstance(IChemObjectBuilder builder)
@TestMethod(value="testFindMatchingAtomType_IAtomContainer") public IAtomType[] findMatchingAtomType(IAtomContainer atomContainer) throws CDKException
IAtomTypeMatcher
findMatchingAtomType
in interface IAtomTypeMatcher
atomContainer
- AtomContainer for which atom types are perceivedCDKException
- when something went wrong with going through
the AtomType's@TestMethod(value="testFindMatchingAtomType_IAtomContainer_IAtom") public IAtomType findMatchingAtomType(IAtomContainer atomContainer, IAtom atom) throws CDKException
findMatchingAtomType
in interface IAtomTypeMatcher
atomContainer
- AtomContainer of which the atom
is partatom
- Atom for which a matching atom type is searchedCDKException
- when something went wrong with going through
the AtomType's