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From: erapp <er...@mi...> - 2010-12-21 22:15:50
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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. |