On Sat, Dec 18, 2010 at 6:27 AM, Greg Landrum greg.land...@gmail.com wrote:
For 'classic' aliphatic systems, double-bonds in
3-7-membered rings can only sensibly exist in the cis orientation, so
'ignoring' them would be ok. However, for 8-membered and above, cis or
trans are certainly
On Dec 27, 2010, at 5:41 AM, Greg Landrum wrote:
Heh, I was wondering if you were going to take that one up. Knowing
how much you enjoy (ab)using dot diconnects it seemed likely. :-)
And take it up I did. Here's the essay I just wrote about the technique.
Dear all,
As I mentioned in an earlier message
(http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg01430.html),
the default parameters for the RDKit fingerprint end up setting far
too many bits for drug-like molecules. The result of this is
similarity values that are in general
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