Package org.openscience.cdk.atomtype
Interface IAtomTypeMatcher
- All Known Implementing Classes:
CDKAtomTypeMatcher
,EStateAtomTypeMatcher
,MM2AtomTypeMatcher
,MMFF94AtomTypeMatcher
,StructGenMatcher
,SybylAtomTypeMatcher
public interface IAtomTypeMatcher
Classes that implement this interface are atom type matchers. They find the
most appropriate AtomType matching the given Atom in a given atom type list.
- Author:
- mfe4
- See Also:
- Source code:
- main
- Belongs to CDK module:
- core
- Created on:
- 2004-12-02
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Method Summary
Modifier and TypeMethodDescriptionfindMatchingAtomType
(IAtomContainer container, IAtom atom) Method that assigns an atom type to a given atom belonging to an atom container.findMatchingAtomTypes
(IAtomContainer container) Method that assigns atom types to atoms in the given atom container.
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Method Details
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findMatchingAtomType
Method that assigns an atom type to a given atom belonging to an atom container.- Parameters:
container
- AtomContainer of which theatom
is partatom
- Atom for which a matching atom type is searched- Returns:
- The matching AtomType
- Throws:
CDKException
- when something went wrong with going through the AtomType's
-
findMatchingAtomTypes
Method that assigns atom types to atoms in the given atom container.- Parameters:
container
- AtomContainer for which atom types are perceived- Returns:
- The matching AtomType
- Throws:
CDKException
- when something went wrong with going through the AtomType's
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