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
