At 21:08 13/01/2007, Dan Willenbring wrote:
Dear Dr. Peter Murray Rust,
Thanks very much - I'm taking the liberty of copying your message to
the Blue Obelisk list
I ran across a pretty old Cdk-devel message (
http://sourceforge.net/ mailarchive/message.php?msg_id=5267361 )
where you were discussing a
possible open source implementation of 3D structure generation. I am
working on a project where I need to generate several thousand sets
of crude 3D coordinates (for further optimization with Gaussian03)
from structures presently in a ChemDraw document.
I am assuming these are primarily organic
Sam Adams here created Bustr3D - which used a fragment-based approach
derived from the NCI dataset. BUSTR is being rewritten to allow for
easier distribution and maintenance.
Nick Day has a library of many thousand fragments from the
crystallographic literature which we are soon going to release.
Do you know if there has been any progress made in this area? Is
there a project I have yet to run across that I could work on to suit
my needs?
We would be delighted if you were able to give some help in this
area. It might be an idea to see the sorts of molecules you have. Our
approach is particularly geared to ring nuclei joined by short
linkers - it is not a conformational analysis system.
Best
P.
Thank you,
Dan Willenbring
Tantillo Group
University of California, Davis
Department of Chemistry
One Shields Ave
Davis, CA 95616
[EMAIL PROTECTED]
530 304 0971
Peter Murray-Rust
Unilever Centre for Molecular Sciences Informatics
University of Cambridge,
Lensfield Road, Cambridge CB2 1EW, UK
+44-1223-763069
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