Package org.openscience.cdk.atomtype
Class MM2AtomTypeMatcher
- java.lang.Object
-
- org.openscience.cdk.atomtype.MM2AtomTypeMatcher
-
- All Implemented Interfaces:
IAtomTypeMatcher
@Deprecated public class MM2AtomTypeMatcher extends Object implements IAtomTypeMatcher
Deprecated.Incomplete and error prone - use at your own risk.Class implements methods to assign mmff94 atom types for a specific atom in an molecule.- Author:
- cho
- Source code:
- main
- Belongs to CDK module:
- extra
- Created on:
- 2005-18-07
-
-
Constructor Summary
Constructors Constructor Description MM2AtomTypeMatcher()
Deprecated.Constructor for the MMFF94AtomTypeMatcher object.
-
Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description IAtomType
findMatchingAtomType(IAtomContainer atomContainer, IAtom atomInterface)
Deprecated.Assign the mm2 atom type to a given atom.IAtomType[]
findMatchingAtomTypes(IAtomContainer atomContainer)
Deprecated.Method that assigns atom types to atoms in the given atom container.
-
-
-
Method Detail
-
findMatchingAtomTypes
public IAtomType[] findMatchingAtomTypes(IAtomContainer atomContainer) throws CDKException
Deprecated.Description copied from interface:IAtomTypeMatcher
Method that assigns atom types to atoms in the given atom container.- Specified by:
findMatchingAtomTypes
in interfaceIAtomTypeMatcher
- Parameters:
atomContainer
- AtomContainer for which atom types are perceived- Returns:
- The matching AtomType
- Throws:
CDKException
- when something went wrong with going through the AtomType's
-
findMatchingAtomType
public IAtomType findMatchingAtomType(IAtomContainer atomContainer, IAtom atomInterface) throws CDKException
Deprecated.Assign the mm2 atom type to a given atom. Before this method can be called the following has to be done:atomContainer = (AtomContainer)atomTypeTools.assignAtomTypePropertiesToAtom( new Molecule(atomContainer) );
- Specified by:
findMatchingAtomType
in interfaceIAtomTypeMatcher
- Parameters:
atomContainer
- AtomContaineratomInterface
- the target atom- Returns:
- the matching AtomType (AtomType class)
- Throws:
CDKException
- Description of the Exception
-
-