Package org.openscience.cdk.atomtype
Class EStateAtomTypeMatcher
java.lang.Object
org.openscience.cdk.atomtype.EStateAtomTypeMatcher
- All Implemented Interfaces:
IAtomTypeMatcher
Determines the EState atom types.
- Author:
- Todd Martin, nick
- Source code:
- main
- Belongs to CDK module:
- standard
- Keywords:
- atom type, E-state
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Constructor Summary
Constructors -
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 boolean
inSameAromaticRing
(IAtomContainer m, IAtom atom1, IAtom atom2, IRingSet rs) void
setRingSet
(IRingSet rs)
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Constructor Details
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EStateAtomTypeMatcher
public EStateAtomTypeMatcher()
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Method Details
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setRingSet
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findMatchingAtomTypes
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
Description copied from interface:IAtomTypeMatcher
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
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inSameAromaticRing
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