> up like sulphur atoms not being recognized and getting atom type X (e.g. > in the thiophene C4H4S ring structure). Is anybody still working on this > stuff? Or should we just try to fix it as best we can and upload a new > version of the file?
I was not aware that the GAFF atom typing had not been validated. Certainly if you can fix it, that would be great. Better yet, maybe you can send some SDF files and we can add atom typing validation to the ffgaff unit tests. Thanks, -Geoff ------------------------------------------------------------------------------ CenturyLink Cloud: The Leader in Enterprise Cloud Services. Learn Why More Businesses Are Choosing CenturyLink Cloud For Critical Workloads, Development Environments & Everything In Between. Get a Quote or Start a Free Trial Today. http://pubads.g.doubleclick.net/gampad/clk?id=119420431&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
