> So I guess the question becomes: how do I obtain the SMARTS string for each > atom in GAFF? Again, all I know is which atoms are connected to each other > and the bond type (single, double).
I'm not sure I understand your question. SMARTS is a pattern matching system. So the Open Babel code runs the SMARTS pattern and finds all matching atoms, e.g.: atom [#6X3](N)(N)N cz "guanidine carbon" So if I run this on benzene, nothing matches. If I run it on guanidine, I obviously get some matches. The OB code handles interpreting the SMARTS (e.g., in this case, atom #6 with 3 total connections, bonded to 3 nitrogens. The code for SMARTS is in the src/parsmart.cpp file. Hope that helps, -Geoff ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
