public class CDKAtomTypeMatcher extends Object implements IAtomTypeMatcher
org/openscience/cdk/dict/data/cdk-atom-types.owl
.
If there is not an atom type defined for the tested atom, then NULL
is returned.Modifier and Type | Field and Description |
---|---|
static int |
REQUIRE_EXPLICIT_HYDROGENS |
static int |
REQUIRE_NOTHING |
Modifier and Type | Method and Description |
---|---|
IAtomType |
findMatchingAtomType(IAtomContainer atomContainer,
IAtom atom)
Method that assigns an atom type to a given atom belonging to an atom
container.
|
IAtomType[] |
findMatchingAtomTypes(IAtomContainer atomContainer)
Method that assigns atom types to atoms in the given atom container.
|
static CDKAtomTypeMatcher |
getInstance(IChemObjectBuilder builder) |
static CDKAtomTypeMatcher |
getInstance(IChemObjectBuilder builder,
int mode) |
public static final int REQUIRE_NOTHING
public static final int REQUIRE_EXPLICIT_HYDROGENS
public static CDKAtomTypeMatcher getInstance(IChemObjectBuilder builder)
public static CDKAtomTypeMatcher getInstance(IChemObjectBuilder builder, int mode)
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'spublic 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'sCopyright © 2021. All rights reserved.