InChINumbersTools (cdk 2.9 API)

java.lang.Object
- org.openscience.cdk.graph.invariant.InChINumbersTools

```
public class InChINumbersTools
extends Object
```
Tool for calculating atom numbers using the InChI algorithm.

Source code:
main

Belongs to CDK module:
inchi

Constructor Summary

Constructors
Constructor Description

InChINumbersTools()

Method Summary

All Methods Static Methods Concrete Methods
Modifier and Type	Method	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.

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Constructor Detail
  - InChINumbersTools
```
public InChINumbersTools()
```
- Method Detail
  - getNumbers
```
public static long[] getNumbers(IAtomContainer atomContainer)
                         throws CDKException
```
    Makes an array containing the InChI atom numbers of the non-hydrogen atoms in the atomContainer. It returns zero for all hydrogens.
    
    Parameters:
    
    atomContainer - The IAtomContainer to analyze.
    
    Returns:
    
    The number from 1 to the number of heavy atoms.
    
    Throws:
    
    CDKException - When the InChI could not be generated
  - parseAuxInfo
```
public static void parseAuxInfo(String aux,
                                long[] numbers)
```
    Parse the atom numbering from the auxinfo.
    
    Parameters:
    
    aux - InChI AuxInfo
    
    numbers - the atom numbers
  - getUSmilesNumbers
```
public static long[] getUSmilesNumbers(IAtomContainer container)
                                throws CDKException
```
    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]. The numbers are obtained using the fixedH and RecMet options of the InChI. All non-bridged hydrogens are labelled as 0.
    
    Parameters:
    
    container - the structure to obtain the numbers of
    
    Returns:
    
    the atom numbers
    
    Throws:
    
    CDKException