Constructor and Description |
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AtomMappingTools() |
Modifier and Type | Method and Description |
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static Map<Integer,Integer> |
mapAtomsOfAlignedStructures(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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public static Map<Integer,Integer> mapAtomsOfAlignedStructures(IAtomContainer firstAtomContainer, IAtomContainer secondAtomContainer, Map<Integer,Integer> mappedAtoms) throws CDKException
firstAtomContainer
- the (largest) first aligned AtomContainer which is the referencesecondAtomContainer
- the second aligned AtomContainerCDKException
- if there is an error in the UniversalIsomorphismTesterCopyright © 2018. All Rights Reserved.