org.openscience.cdk.fragment

Interface IFragmenter

All Known Implementing Classes:

ExhaustiveFragmenter, MurckoFragmenter

public interface IFragmenter

An interface for classes implementing fragmentation algorithms.

Author:

Rajarshi Guha

Source code:

master

Belongs to CDK module:

fragment

Keywords:

fragment

Method Summary

Modifier and Type	Method and Description
void	generateFragments(IAtomContainer atomContainer) Generate fragments for the input molecule.
String[]	getFragments() Get the fragments generated as SMILES strings.
IAtomContainer[]	getFragmentsAsContainers() Get fragments generated as IAtomContainer objects.

Method Detail

generateFragments

void generateFragments(IAtomContainer atomContainer)
                throws CDKException

Generate fragments for the input molecule.

Parameters:

atomContainer - The input molecule

Throws:

CDKException - if ring detection fails

getFragments

String[] getFragments()

Get the fragments generated as SMILES strings.

Returns:

a String[] of the fragments.

getFragmentsAsContainers

IAtomContainer[] getFragmentsAsContainers()

Get fragments generated as IAtomContainer objects.

Returns:

an IAtomContainer[] of fragments