Constructor and Description |
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InChINumbersTools() |
Modifier and Type | Method and Description |
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static long[] |
getNumbers(IAtomContainer atomContainer)
Makes an array containing the InChI atom numbers of the non-hydrogen
atoms in the atomContainer.
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static long[] |
getUSmilesNumbers(IAtomContainer container)
Obtain the InChI numbers for the input container to be used to order
atoms in Universal SMILES [OâBoyle, Noel, Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI, Journal of Cheminformatics, 2012, 4:?-?, doi:10.1186/1758-2946-4-22].
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static void |
parseAuxInfo(String aux,
long[] numbers)
Parse the atom numbering from the auxinfo.
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public static long[] getNumbers(IAtomContainer atomContainer) throws CDKException
atomContainer
- The IAtomContainer
to analyze.CDKException
- When the InChI could not be generatedpublic static void parseAuxInfo(String aux, long[] numbers)
aux
- InChI AuxInfonumbers
- the atom numberspublic static long[] getUSmilesNumbers(IAtomContainer container) throws CDKException
container
- the structure to obtain the numbers ofCDKException
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