Class MorganNumbersTools
java.lang.Object
org.openscience.cdk.graph.invariant.MorganNumbersTools
Compute the extended connectivity values (Morgan Numbers) [Morgan, H.L.. J.Chem.Doc.. 1965. 5].
The tool does not produce the lexicographic smallest labelling on the graph
and should not be used as a robust canonical labelling tool. To canonical
label a graph please use
InChINumbersTools
or CanonicalLabeler
. To determine equivalent classes of atoms please use HuLuIndexTool
or one of the discrete refines available in the 'cdk-group'
module.- Author:
- shk3
- See Also:
- Source code:
- main
- Belongs to CDK module:
- standard
- Keywords:
- Morgan number
- Created on:
- 2003-06-30
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic long[]
getMorganNumbers
(IAtomContainer molecule) Makes an array containing the morgan numbers of the atoms of atomContainer.static String[]
getMorganNumbersWithElementSymbol
(IAtomContainer atomContainer) Makes an array containing the morgan numbers+element symbol of the atoms ofatomContainer
.
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Constructor Details
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MorganNumbersTools
public MorganNumbersTools()
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Method Details
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getMorganNumbers
Makes an array containing the morgan numbers of the atoms of atomContainer. These number are the extended connectivity values and not the lexicographic smallest labelling on the graph.- Parameters:
molecule
- the molecule to analyse.- Returns:
- The morgan numbers value.
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getMorganNumbersWithElementSymbol
Makes an array containing the morgan numbers+element symbol of the atoms ofatomContainer
. This method puts the element symbol before the morgan number, useful for finding out how many different rests are connected to an atom.- Parameters:
atomContainer
- The atomContainer to analyse.- Returns:
- The morgan numbers value.
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