public class StructGenMatcher extends Object implements IAtomTypeMatcher
This class uses the cdk/config/data/structgen_atomtypes.xml list. If there is not an atom type defined for the tested atom, then null is returned.
Constructor and Description |
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StructGenMatcher()
Constructor for the StructGenMatcher object.
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Modifier and Type | Method and Description |
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IAtomType |
findMatchingAtomType(IAtomContainer atomContainer,
IAtom atom)
Finds the AtomType matching the Atom's element symbol, formal charge and
hybridization state.
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IAtomType[] |
findMatchingAtomTypes(IAtomContainer atomContainer)
Method that assigns atom types to atoms in the given atom container.
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public StructGenMatcher()
public IAtomType[] findMatchingAtomTypes(IAtomContainer atomContainer) throws CDKException
IAtomTypeMatcher
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
- AtomContaineratom
- the target atomCDKException
- Exception thrown if something goes wrongCopyright © 2021. All rights reserved.