Hi Yarrow,
Try:
phenix.elbow --smiles '[C-]#[O+]'
(The smiles string is from the wikipedia page on carbon monoxide.)
Ralf
On Fri, Jul 8, 2011 at 10:41 AM, Yarrow Madrona
Hi,
I am trying to use Elbow and smiles to generate carbon monoxide coordinates. I thought it would be easy enough. I made two waters in coot and changed the the oxygens to C and O and set the distance around 1.13 angstrom. Saved these coordinates as a PDB. I then used this in Elbow but it gives me a methyl group. Not sure what is going on. Any help would be appreciated. Thank you!
-Yarrow
-- Yarrow Madrona
Graduate Student Molecular Biology and Biochemistry Dept. University of California, Irvine Natural Sciences I, Rm 2403 Irvine, CA 92697
_______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb