Package org.openscience.cdk.atomtype
Class CDKAtomTypeMatcher
java.lang.Object
org.openscience.cdk.atomtype.CDKAtomTypeMatcher
- All Implemented Interfaces:
IAtomTypeMatcher
Atom Type matcher that perceives atom types as defined in the CDK atom type list
org/openscience/cdk/dict/data/cdk-atom-types.owl
.
If there is not an atom type defined for the tested atom, then NULL
is returned.- Author:
- egonw
- Source code:
- main
- Belongs to CDK module:
- core
- Created on:
- 2007-07-20
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Field Summary
FieldsModifier and TypeFieldDescriptionstatic final int
static final int
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Method Summary
Modifier and TypeMethodDescriptionfindMatchingAtomType
(IAtomContainer atomContainer, IAtom atom) Method that assigns an atom type to a given atom belonging to an atom container.findMatchingAtomTypes
(IAtomContainer atomContainer) Method that assigns atom types to atoms in the given atom container.static CDKAtomTypeMatcher
getInstance
(IChemObjectBuilder builder) static CDKAtomTypeMatcher
getInstance
(IChemObjectBuilder builder, int mode)
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Field Details
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REQUIRE_NOTHING
public static final int REQUIRE_NOTHING- See Also:
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REQUIRE_EXPLICIT_HYDROGENS
public static final int REQUIRE_EXPLICIT_HYDROGENS- See Also:
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Method Details
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getInstance
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getInstance
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findMatchingAtomTypes
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
Method that assigns an atom type to a given atom belonging to an atom container.- Specified by:
findMatchingAtomType
in interfaceIAtomTypeMatcher
- Parameters:
atomContainer
- 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
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