Package org.openscience.cdk.atomtype
Class MMFF94AtomTypeMatcher
java.lang.Object
org.openscience.cdk.atomtype.MMFF94AtomTypeMatcher
- All Implemented Interfaces:
IAtomTypeMatcher
Deprecated.
use the newer Mmff.assignAtomTypes()
Class implements methods to assign mmff94 atom types for a specific atom in
an molecule. The full list of mmff94 atom types is defined in the file
cdk/config/data/mmff94_atomtypes.xml.
-
Constructor Summary
ConstructorsConstructorDescriptionDeprecated.Constructor for the MMFF94AtomTypeMatcher object. -
Method Summary
Modifier and TypeMethodDescriptionfindMatchingAtomType
(IAtomContainer atomContainer, IAtom atomInterface) Deprecated.Assign the mmff94 atom type to a given atom.findMatchingAtomTypes
(IAtomContainer atomContainer) Deprecated.Method that assigns atom types to atoms in the given atom container.
-
Constructor Details
-
MMFF94AtomTypeMatcher
public MMFF94AtomTypeMatcher()Deprecated.Constructor for the MMFF94AtomTypeMatcher object.
-
-
Method Details
-
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
-
findMatchingAtomType
public IAtomType findMatchingAtomType(IAtomContainer atomContainer, IAtom atomInterface) throws CDKException Deprecated.Assign the mmff94 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
-