----- Forwarded Message -----
From: MARIA BRANDL <m.bra...@btinternet.com>
To: "openbabel-discuss-ow...@lists.sourceforge.net"
<openbabel-discuss-ow...@lists.sourceforge.net>
Sent: Monday, 2 December 2013, 14:09
Subject: small molecule restraints in mmcif format
Dear open-babel discuss mailing list,
I submitted a question concerning the introduction of a new format to produce
bond, angle, planarity and chiral restraints for small molecules in the
refinement
of protein(or DNA/RNA)drug structures in X-ray crystallography.
I obtained quite decent dictionaries using open babel and my preliminary code
and think the format would be very useful for the crystallographic community.
What I did notice on testing was that open babel's 3D coordinate generator seems
very bug-ridden. Valgrind gave me over 1000000 error messages.
Please let me now how I can contribute further,
Looking forward to hearing from you,
Maria Brandl
------------------------------------------------------------------------------
Rapidly troubleshoot problems before they affect your business. Most IT
organizations don't have a clear picture of how application performance
affects their revenue. With AppDynamics, you get 100% visibility into your
Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro!
http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
