Le 19/12/2022 à 03:12, Francois Berenger a écrit :
I _love_ the getting started with RDKit in Python document.
I went many times back to it; and it almost always (like 95% of the time)
had the example/answer I was looking for.
https://www.rdkit.org/docs/GettingStartedInPython.html
Dear all,
That reminds me I wanted to add some doc too :-) In the meantime some ideas.
Some questions for the FAQ (easy ones) :
- How to read / write mol2 files ?
- Why (and when) do I need to add Hydrogens to molecules
- How to perfom 3D generation from SMILES (or other)
- What is Daylight cartridge
- Where can I find an introduction to CADD -> redirect to "Teach Open
CADD" https://volkamerlab.org/projects/teachopencadd/
- How can I study Protein-Ligand Interaction (PLIF) : doc to PLIF or
more advanced ones (https://github.com/chemosim-lab/ProLIF)
And many more,
I was thinking about something like "Planet RDKIT" where not only the
official blog is referenced, but also ones from others,
including gist from various people on the list...
Have nice holidays !
Stéphane
--
Team Protein Design In Silico
UFIP, UMR 6286 CNRS, UFR Sciences et Techniques,
2, rue de la Houssinière, Bât. 25, Nantes cedex 03, France
Tél : +33 251 125 636 - Fax : +33 251 125 632
http://www.ufip.univ-nantes.fr/ - http://www.steletch.org
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