Dear All,
We are in the process of redesigning the ligand pages of PDBe and and RDKIT is
playing a major role in it. We would be grateful if you could fill out a short
survey to help us understand what information about small molecules / ligands
you would find useful. The survey is
Hello, RDKitters!
I have an oddly specific question for you today. I am using RDKit's implemented
FreeSASA feature for some contact surface area calculations. So far it's worked
fine, but I'm missing a feature for setting the probe-radius for the
SASA-calculations.
I see that this radius is
Hi,
On Tue, Apr 2, 2019 at 1:49 AM Phuong Chau wrote:
>
> Thank you RDKIT. I found this is a very helpful instruction about how to
> get all the dihedral restraints of a molecule (
> https://sourceforge.net/p/rdkit/mailman/message/34554502/ ). From the
> code provided, I have some questions:
>
Problem solved. Many Thanks,
Jean-Marc
Le 04/04/2019 à 06:54, Greg Landrum a écrit :
On Wed, Apr 3, 2019 at 8:26 PM Jean-Marc Nuzillard
mailto:jm.nuzill...@univ-reims.fr>> wrote:
Dear Greg,
In [10] and Out[10] of your answer below (thanks!) incited me to
believe that the
4 matches
Mail list logo