[OpenBabel-Devel] Fragmentation

[erapp <er...@mi...>]

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.