> This only proves, that I really want to use it. Is the proof.py script
> working correctly for anybody (attached in previous mail)? It should ouptut
> molecules no. 5-10 out of 100 in proof.sdf
No, it doesn't work.
% python proof.py | wc
100 1001300
Hmm. Chris, any idea why this
The ability to determine CIP rules is a nice feature to have but not really
necessary for most cheminformatics applications. If someone donates this
code it would certainly be considered a valuable addition. I rewrote most
of the sterochemistry code for OB a few years ago and never got around to
im
Ana this is great! Thanks so much for letting us take peek!
I'll take a closer look later.
Best wishes
Yoel
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Hi all,
Interesting discussion. I have been facing this problem recently and I did
not know that RDKit could do it.
I developed an algorithm to classify stereocenters as R/S and double bonds
as E/Z using CIP rules and the information provided by openbabel. There is
only one CIP rule that for
On 2013-12-03 22:28, Geoffrey Hutchison wrote:
> Craig's point is not that CIP is impossible, but rather from a
practical implementation side, it's easier to use other local stereo
designations. I might be wrong, but the codes that I can think of with
CIP implementations are all commercial, and as
On Wed, Dec 4, 2013 at 5:27 AM, Yoel wrote:
> Thanks Noel,
>
> Sure I agree and thanks for answering the original question. For
> Dimitri and I that are looking for assigning R and S your original
> answer was also the correct one since this winding property bears no
> relation to R/S because the
Thanks Noel,
Sure I agree and thanks for answering the original question. For
Dimitri and I that are looking for assigning R and S your original
answer was also the correct one since this winding property bears no
relation to R/S because there are no guarantees that atom 1 is the
smallest in prior
This only proves, that I really want to use it. Is the proof.py script
working correctly for anybody (attached in previous mail)? It should ouptut
molecules no. 5-10 out of 100 in proof.sdf
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2013/12/3 Chris Morley
> > O
Let me just answer the original question as this is getting somewhat
out of hand. :-)
Open Babel stores tetrahedral stereochemistry in a Config object. A
typical Config object associated with a tetrahedral center may have
the following fields and values:
winding: "Clockwise"
center: 2
from: 1
refs
