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. Journal of Cheminformatics. 2012. 4).
|
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 ofCDKException
Copyright © 2022. All rights reserved.