Hi Anonymous, What sort of fragmentation are you talking about exactly?
If you consider the paths in a FP2 as fragments then you can get them as follows: C:\Users\Noel>obabel -:"CCC" -ofpt -xs > 0 6 1 6 <670> 0 6 1 6 1 6 <260> 1 molecule converted In other words, there are two fragments, C-C and C-C-C. Currently there is no option to show counts though... - Noel On 21 December 2010 21:55, erapp <er...@missiondata.com> wrote: > > All, > > I have a question about using OpenBabel to fragment a molecule. Is there > any way to fragment a given molecule such that detailed information is > provided about the given fragment (i.e. all bonds for each atom in addition > to the other atoms in the fragment and associated bonds). I need to be able > to find all unique fragments for a molecule of a given length (i.e. number > of atoms in fragment) and provide information about what makes it unique. I > tried mna but that doesn't seem to provide the detailed information I need > (or not in the GUI.....or I don't have the options set correctly). > > It would also be great if I could get a count of the number of instances but > that is less important. > > Thanks! > -- > View this message in context: > http://forums.openbabel.org/Fragmentation-tp3159761p3159761.html > Sent from the openbabel-devel mailing list archive at Nabble.com. > > ------------------------------------------------------------------------------ > Forrester recently released a report on the Return on Investment (ROI) of > Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even > within 7 months. Over 3 million businesses have gone Google with Google Apps: > an online email calendar, and document program that's accessible from your > browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Forrester recently released a report on the Return on Investment (ROI) of Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even within 7 months. Over 3 million businesses have gone Google with Google Apps: an online email calendar, and document program that's accessible from your browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
