Hi James,
I know that my opinion might sound extreme but I had this discussion
many times (mostly regarding tautomerism which is, however, similar in
some way). The problem is, you can look at a chemical structure in
many different ways - two scenarios are:
1. What can I perceive from a chemical
Hehe, that is why I keep my computers always really cold when I run RDKit ...
-
| 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
Maybe when you have a toolkit as blazingly fast as RDKit it captures the
chirality of N center before it has time to interconvert
-P.
On Wed, Aug 19, 2015 at 10:17 PM, John M john.wilkinson...@gmail.com
wrote:
More odd is the carbon stereocentre with two methyls...
Generally trivalent
Hi Rob,
The results below are quite strange. As John has already pointed out: there
really shouldn't be chirality present on either the N+ or the C that has
two methyls attached.
I tried to reproduce the problem by running corina myself using the same
command-line options you provided (from
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