Yes, perfect. Thank you.
On 24/11/2016 15:08, Marwin Segler wrote: > Hi Tim, > > have a look at the ConnectivityChecker > > http://cdk.github.io/cdk/1.5/docs/api/org/openscience/cdk/graph/ConnectivityChecker.html > > > that should do exactly what you want. > > Cheers > Marwin > > > > On 24 Nov 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 ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
