> Ah, that is great, 000000001 is the PubChem CID repeated in the three > locations? Great resource, thanks for the pointers.
Yes, these are the PubChem CID with zero padding. The only downside for Avogadro right now is the xz compression. Otherwise, it seems like we can check for a match and get the GAMESS output files directly. -Geoff ------------------------------------------------------------------------------ Check out the vibrant tech community on one of the world's most engaging tech sites, Slashdot.org! http://sdm.link/slashdot _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
