| Constructor and Description |
|---|
InChINumbersTools() |
| Modifier and Type | Method and Description |
|---|---|
static long[] |
getNumbers(IAtomContainer atomContainer)
Makes an array containing the InChI atom numbers of the non-hydrogen
atoms in the atomContainer.
|
static long[] |
getUSmilesNumbers(IAtomContainer container)
Obtain the InChI numbers for the input container to be used to order
atoms in Universal SMILES [O'Boyle, 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].
|
static void |
parseAuxInfo(String aux,
long[] numbers)
Parse the atom numbering from the auxinfo.
|
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 ofCDKExceptionCopyright © 2017. All rights reserved.