[phenixbb] Elbow and smiles to make CO coordinates
rwgrosse-kunstleve at lbl.gov
Fri Jul 8 10:48:48 PDT 2011
phenix.elbow --smiles '[C-]#[O+]'
(The smiles string is from the wikipedia page on carbon monoxide.)
On Fri, Jul 8, 2011 at 10:41 AM, Yarrow Madrona <amadrona at uci.edu> wrote:
> 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 Madrona
> Graduate Student
> Molecular Biology and Biochemistry Dept.
> University of California, Irvine
> Natural Sciences I, Rm 2403
> Irvine, CA 92697
> phenixbb mailing list
> phenixbb at phenix-online.org
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