Hi Tim, You've already used it... see message from 28 Sep. Documentation is out of date (MoleculeSet was deleted) but essentially - http://cdk.github.io/cdk/1.5/docs/api/index.html?org/openscience/cdk/graph/ConnectivityChecker.html
John On 24 November 2016 at 15:04, Tim Dudgeon <tdudgeon...@gmail.com> wrote: > I'm sure this is easy, but I can't find it. > > How to break a molecule onto its fragments when it is composed of > multiple disconnected parts. e.g. the main molecule and its salt. > I was expecting to find something like a > > IAtomContainer[] getFragments(); > > method in IAtomContainer. > > Tim > > > ------------------------------------------------------------ > ------------------ > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user >
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