very experimented with rdkit tools and
coding or can we attend it without being an active developer?
Sincerely,
Colin Bournez
On 12/06/17 14:30, Greg Landrum wrote:
Hi Fabrice,
We usually don't finalize the program until very close to the meeting
itself; usually a week or so befor
Yes thanks for this complete answer.
Colin Bournez
On 13/06/17 16:27, Greg Landrum wrote:
Hi Colin,
On Tue, Jun 13, 2017 at 3:54 PM, Colin Bournez
mailto:colin.bour...@univ-orleans.fr>>
wrote:
I have a question concerning the hackaton, does it consist in
defined groups in
cc1CC False
n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC False
So precisely, I want to "block" the indazole from any substitutions and
retrieve only molecules with changes on the phenyl.
Thanks in advance.
Colin Bournez
-- *Colin Bournez* PhD Student, Structural Bioinformatics &
Chemoinf
FromSmiles('CC1(C)CC(N)CC(C)(C)[NH15]1(CCC)') it won't work.
Also, if you have less charge than H it won't work.
Any idea how to avoid that?
Rdkit version is 2017.09.3
--
*Colin Bournez*
PhD Student, Structural Bioinformatics & Chemoinformatics
Institut de Chimie Organique et
it should not be 'cut'
with the option completeRingsOnly=True.
If anyone has any suggestions?
Thanks,
--
*Colin Bournez*
PhD Student, Structural Bioinformatics & Chemoinformatics
Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université
d'Orléans 7311
?
Thanks,
--
*Colin Bournez*
PhD Student, Structural Bioinformatics & Chemoinformatics
Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université
d'Orléans 7311
Rue de Chartres, 45067 Orléans, France
T. +33 238 494 577
___
Rdki
2 1 0
M CHG 1 2 1
M END
I expect that you will find one of those in your mol file and that it
should be properly read in by other tools.
Is this not the case for you?
Best,
-greg
On Tue, Sep 25, 2018 at 4:39 PM Colin Bournez
mailto:colin.bour...@univ-orleans.fr>>
wrot
since there nothing. Are
there any news?
Cheers,
--
Signature
*Bournez Colin * <https://www.linkedin.com/in/colin-bournez-b9a1b2b7/>
<http://www.icoa.fr/>
/Chemoinformatics PhD Student
/
* Institute of Organic and Analytical Chemistry (ICOA UMR7311)*
Université d'Orléans - Pô
idea?
For information if the molecule is in that form
It returns 2 NAR as expected.
Colin
-- Signature
*Bournez Colin * <https://www.linkedin.com/in/colin-bournez-b9a1b2b7/>
<http://www.icoa.fr/> /Chemoinformatics PhD Student /
* Institute of Organic and Analytical Chemistry (
are not aromatic.
Could it be that you haven't sanitized the molecule before calculating
descriptors?
-greg
On Tue, Mar 5, 2019 at 6:00 PM Colin Bournez
mailto:colin.bour...@univ-orleans.fr>>
wrote:
Dear all, I might have encountered a little problem concerning the
om indices is a tautomer of the other
one (H at the other N), hence different Kekule structure and different
behaviour of the aromaticity perception code.
Best,
Michal
On Wed, 6 Mar 2019 at 10:04, Colin Bournez
mailto:colin.bour...@univ-orleans.fr>>
wrote:
Hi Greg,
Indeed it
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