@Deprecated public class MM2AtomTypeMatcher extends Object implements IAtomTypeMatcher
Constructor and Description |
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MM2AtomTypeMatcher()
Deprecated.
Constructor for the MMFF94AtomTypeMatcher object.
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Modifier and Type | Method and Description |
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IAtomType |
findMatchingAtomType(IAtomContainer atomContainer,
IAtom atomInterface)
Deprecated.
Assign the mm2 atom type to a given atom.
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IAtomType[] |
findMatchingAtomTypes(IAtomContainer atomContainer)
Deprecated.
Method that assigns atom types to atoms in the given atom container.
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public MM2AtomTypeMatcher()
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 atomInterface) throws CDKException
atomContainer = (AtomContainer)atomTypeTools.assignAtomTypePropertiesToAtom( new Molecule(atomContainer) );
findMatchingAtomType
in interface IAtomTypeMatcher
atomContainer
- AtomContaineratomInterface
- the target atomCDKException
- Description of the ExceptionCopyright © 2021. All rights reserved.