Package org.openscience.cdk.isomorphism
Class AtomMappingTools
java.lang.Object
org.openscience.cdk.isomorphism.AtomMappingTools
- Source code:
- main
- Belongs to CDK module:
- standard
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionmapAtomsOfAlignedStructures
(IAtomContainer firstAtomContainer, IAtomContainer secondAtomContainer, Map<Integer, Integer> mappedAtoms) Returns a Map with the AtomNumbers, the first number corresponds to the first (or the largest AtomContainer) atomContainer.
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Constructor Details
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AtomMappingTools
public AtomMappingTools()
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Method Details
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mapAtomsOfAlignedStructures
public static Map<Integer,Integer> mapAtomsOfAlignedStructures(IAtomContainer firstAtomContainer, IAtomContainer secondAtomContainer, Map<Integer, Integer> mappedAtoms) throws CDKExceptionReturns a Map with the AtomNumbers, the first number corresponds to the first (or the largest AtomContainer) atomContainer. Only for similar and aligned molecules with coordinates!- Parameters:
firstAtomContainer
- the (largest) first aligned AtomContainer which is the referencesecondAtomContainer
- the second aligned AtomContainer- Returns:
- a Map of the mapped atoms
- Throws:
CDKException
- if there is an error in the UniversalIsomorphismTester
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