Re: [Rdkit-discuss] new RDKit FAQ
> > - Why (and when) do I need to add Hydrogens to molecules > - How to perfom 3D generation from SMILES (or other) > For example “Do I really need to add hydrogens before 3D generation?” Cheers, -Geoff ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] new RDKit FAQ
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 ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] new RDKit FAQ
On 17/12/2022 22:21, Greg Landrum wrote: Dear all, After thinking about it but not doing anything far, far too many times, I've finally managed to start an RDKit FAQ. For the moment I'm using the github wiki for this since it's easy and quite visible: https://github.com/rdkit/rdkit/wiki/FrequentlyAskedQuestions If you have ideas for things that should be on the FAQ, ideally with answers, please feel free to reply here or, even better, post to the relevant topic in the github discussions: https://github.com/rdkit/rdkit/discussions/categories/faq 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 Best regards, -greg ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] new RDKit FAQ
Dear all, After thinking about it but not doing anything far, far too many times, I've finally managed to start an RDKit FAQ. For the moment I'm using the github wiki for this since it's easy and quite visible: https://github.com/rdkit/rdkit/wiki/FrequentlyAskedQuestions If you have ideas for things that should be on the FAQ, ideally with answers, please feel free to reply here or, even better, post to the relevant topic in the github discussions: https://github.com/rdkit/rdkit/discussions/categories/faq Best regards, -greg ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
