Hehe, that is why I keep my computers always really cold when I run RDKit ...
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| Markus Sitzmann
| markus.sitzm...@gmail.com
On 20.08.2015, at 04:33, Peter Shenkin shen...@gmail.com wrote:
Maybe when you have a toolkit as blazingly fast as RDKit it
This isn't a simple one, so it may take a bit to get to an answer that's
comprehensible.
There are two things going on here in the RDKit:
1) Ring stereochemistry
2) stereochemistry about nitrogen centers
Let's start with the second, because it's easier: RDKit does not generally
believe in
I agree with remove - the chance that you destroy actual information
by this is low - or in other words, the chance that steroinformation
on three-coordinate N is spurious I would expect as high.
Markus
On Thu, Aug 20, 2015 at 4:30 PM, Greg Landrum greg.land...@gmail.com wrote:
This isn't a
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