On 19 Dec, peter murray-rust wrote: > If what you meant is "can we have an open database of 3D structures, > the answer is a qualified 'yes'" - without taking them from CSD. > There are two main methods: > * extract them from non-copyright crystal structures (there are a lot > of these and we are collating them - watch this space. > * create them from connection tables. There are various levels of > "accuracy" including forcefields and theochem methods. We have done > this for 200,000 molecules - see > http://www.dspace.cam.ac.uk/handle/1810/724 If you are happy with > PM3, then use these
What is pm3? I noticed that the coordinate files are stored in cml format, which we can presumably translate to pdb for our needs with Open Babyl. Regards, Michael L. Love Ph.D Department of Biophysics and Biophysical Chemistry School of Medicine Johns Hopkins University 725 N. Wolfe Street Room 608B WBSB Baltimore MD 21205-2185 Interoffice Mail: 608B WBSB, SoM office: 410-614-2267 lab: 410-614-3179 fax: 410-502-6910 cell: 443-824-3451 http://www.gnu-darwin.org/ > Peter Murray-Rust > Unilever Centre for Molecular Sciences Informatics > University of Cambridge, > Lensfield Road, Cambridge CB2 1EW, UK > +44-1223-763069 -- Visit proclus realm! http://proclus.tripod.com/ -----BEGIN GEEK CODE BLOCK----- Version: 3.1 GMU/S d+@ s: a+ C++++ UBULI++++$ P+ L+++(++++) E--- W++ N- !o K- w--- !O M++@ V-- PS+++ PE Y+ PGP-- t+++(+) 5+++ X+ R tv-(--)@ b !DI D- G e++++ h--- r+++ y++++ ------END GEEK CODE BLOCK------
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