Package org.openscience.cdk.atomtype
Class EStateAtomTypeMatcher
- java.lang.Object
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- org.openscience.cdk.atomtype.EStateAtomTypeMatcher
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- All Implemented Interfaces:
IAtomTypeMatcher
public class EStateAtomTypeMatcher extends Object implements 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 Constructor Description EStateAtomTypeMatcher()
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description IAtomType
findMatchingAtomType(IAtomContainer atomContainer, IAtom atom)
Method that assigns an atom type to a given atom belonging to an atom container.IAtomType[]
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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Method Detail
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setRingSet
public void setRingSet(IRingSet rs)
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findMatchingAtomTypes
public IAtomType[] findMatchingAtomTypes(IAtomContainer atomContainer) throws CDKException
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 atom)
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
public static boolean inSameAromaticRing(IAtomContainer m, IAtom atom1, IAtom atom2, IRingSet rs)
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