Package 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:
- main
- Belongs to CDK module:
- fragment
- Keywords:
- fragment
-
Method Summary
Modifier and TypeMethodDescriptionvoid
generateFragments
(IAtomContainer atomContainer) Generate fragments for the input molecule.String[]
Get the fragments generated as SMILES strings.Get fragments generated asIAtomContainer
objects.
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Method Details
-
generateFragments
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.
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getFragmentsAsContainers
IAtomContainer[] getFragmentsAsContainers()Get fragments generated asIAtomContainer
objects.- Returns:
- an IAtomContainer[] of fragments
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