Hi Ganesh
Chemical motives of fragments are not adding simply up. The linkage of two
fragments creates new motives at the fragment linkage points not present in
either of the fragments, and the circular substructures of the once terminal
atoms are disappearing.
Depending on the type of
Senior Investigator I
T +41 79 608 9063
ansgar.schuffenha...@novartis.com<mailto:ansgar.schuffenha...@novartis.com>
Novartis Pharma AG
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From: Greg Landrum
Sent: Montag, 2. Dezember 2019 10:25
To: Schuffenhauer, Ansgar
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] FW:
Ansgar Schuffenhauer
Senior Investigator I
T +41 79 608 9063
ansgar.schuffenha...@novartis.com<mailto:ansgar.schuffenha...@novartis.com>
Novartis Pharma AG
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From: Greg Landrum
Sent: Dienstag, 23. Juli 2019 14:43
To: Schuffenhauer, Ansgar
Cc: rdkit-discuss@lists.sourceforge.net
Subje
Ansgar Schuffenhauer
Senior Investigator I
T +41 79 608 9063
ansgar.schuffenha...@novartis.com<mailto:ansgar.schuffenha...@novartis.com>
Novartis Pharma AG
NIBR
From: Greg Landrum
Sent: Montag, 22. Juli 2019 17:42
To: Schuffenhauer, Ansgar
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re:
Dear all
For the standardizer module (Chem.MolStandardize), what is the best way to
change some of the tautomerizer rules?
There is a data file in share/RDKit/Data/Molstandardize/tautomerTransforms.in
which I assume to define the default.
// NameSMARTS Bonds Charges
1,3
Hi all
We have a job opening at Novartis in Basel for a "Computational Drug Hunter",
where rdkit experience is a relevant skill:
You can find out more an apply under this link:
https://www.novartis.com/careers/career-search/job-details?jobID=238569BR
best regards
Ansgar
Ansgar
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