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
<colin.bour...@univ-orleans.fr <mailto:colin.bour...@univ-orleans.fr>>
wrote:
I have a question concerning the hackaton, doe
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
Rue de Chartres, 45067 Orléans, France
T. +33 238 494
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 &
Chemoinformatics Institut de Chimie Organique et Analytique (IC
)[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 Analytique (ICOA), UMR CNRS-Université
d'Orléans
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>>
wrote:
Hey ev
?
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
___
Rdkit-dis
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 seems on
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
fu
an 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 (
but 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 - Pôle de
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