public class StructGenAtomTypeGuesser extends Object implements IAtomTypeGuesser
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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StructGenAtomTypeGuesser()
Constructor for the StructGenMatcher object.
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Modifier and Type | Method and Description |
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List<IAtomType> |
possibleAtomTypes(IAtomContainer atomContainer,
IAtom atom)
Finds the AtomType matching the Atom's element symbol, formal charge and
hybridization state.
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public StructGenAtomTypeGuesser()
public List<IAtomType> possibleAtomTypes(IAtomContainer atomContainer, IAtom atom) throws CDKException
possibleAtomTypes
in interface IAtomTypeGuesser
atomContainer
- AtomContaineratom
- the target atomCDKException
- Exception thrown if something goes wrongCopyright © 2017. All Rights Reserved.