Package org.openscience.cdk.atomtype
Class MM2AtomTypeMatcher
java.lang.Object
org.openscience.cdk.atomtype.MM2AtomTypeMatcher
- All Implemented Interfaces:
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
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Constructor Summary
ConstructorsConstructorDescriptionDeprecated.Constructor for the MMFF94AtomTypeMatcher object. -
Method Summary
Modifier and TypeMethodDescriptionfindMatchingAtomType
(IAtomContainer atomContainer, IAtom atomInterface) Deprecated.Assign the mm2 atom type to a given atom.findMatchingAtomTypes
(IAtomContainer atomContainer) Deprecated.Method that assigns atom types to atoms in the given atom container.
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Constructor Details
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MM2AtomTypeMatcher
public MM2AtomTypeMatcher()Deprecated.Constructor for the MMFF94AtomTypeMatcher object.
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Method Details
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findMatchingAtomTypes
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
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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
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