@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,
IAtom atom)
Sybyl atom type perception for a single atom.
|
IAtomType[] |
findMatchingAtomTypes(IAtomContainer atomContainer)
Method that assigns atom types to atoms in the given atom container.
|
static SybylAtomTypeMatcher |
getInstance(IChemObjectBuilder builder)
Returns an instance of this atom typer.
|
@TestMethod(value="testGetInstance_IChemObjectBuilder") public static SybylAtomTypeMatcher getInstance(IChemObjectBuilder builder)
builder
to
create atom type objects.builder
- IChemObjectBuilder
to use to create IAtomType
instances.@TestMethod(value="testFindMatchingAtomType_IAtomContainer") public IAtomType[] findMatchingAtomTypes(IAtomContainer atomContainer) throws CDKException
findMatchingAtomTypes
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
- the IAtomContainer
in which the atom is foundatom
- the IAtom
to find the atom type ofCDKException
- when something went wrong with going through
the AtomType'sCopyright © 2014. All Rights Reserved.