Hi Oliv,
I'm sorry, I think you will need to edit the output file from Sketcher
****_mon_lib.cif - the torsions section ( _chem_comp_tor) will have
something like
test CONST_1 C1 C2 C3 C4 180.0 0.0 0
the 180 needs changing to 0.0.
I think that is all you need to do - no doubt someone will correct me
if I'm wrong!
Liz
On 15 Jun 2009, at 04:35, Oliv Eidam wrote:
Hi,
Could somebody explain how to sketch cis double bonds with Sketcher?
For example a cis-but-2-ene?
No matter how I draw the the molecule: When I create a library
description I always get the trans double bond.
I hope there is way to this through the Sketcher GUI, because I
prefer not to edit the angles by hand...
Many thanks,
Oliv
--
Oliv Eidam, Ph.D.
Postdoctoral fellow
University of California, San Francisco
Dept. of Pharmaceutical Chemistry
1700 4th Street, Byers Hall North, Room 501
San Francisco, CA 94158 - Box 2550
Phone: 415-514-4253
Fax : 415-514-4260
Email: eid...@blur.compbio.ucsf.edu
