>> Regardless of how you prepare the SMARTS, I can really recommend >> http://smartsview.zbh.uni-hamburg.de to visualize the result to make sure >> you got the correct structure. ... > The issue at hand is to debug GAFF atomtype generation and therefore to > see which SMARTS match the atomtype. To do this we have added a print > statement to forcefieldGAFF.cpp
Indeed, there isn't really an automated method. As stated, you can start with SMILES representations, but for atom typing, it requires a human touch. -Geoff ------------------------------------------------------------------------------ Site24x7 APM Insight: Get Deep Visibility into Application Performance APM + Mobile APM + RUM: Monitor 3 App instances at just $35/Month Monitor end-to-end web transactions and take corrective actions now Troubleshoot faster and improve end-user experience. Signup Now! http://pubads.g.doubleclick.net/gampad/clk?id=267308311&iu=/4140 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
