Hi Velik,
though unrelated to RDKit ... in our TeachOpenCADD<https://github.com/volkamerlab/teachopencadd> platform - though still living in an PR to be released soon (PR #74<https://github.com/volkamerlab/teachopencadd/pull/74>) - we talk about protein-ligand docking using smina (starting from SMILES input), it might help getting started ... https://github.com/volkamerlab/teachopencadd/blob/t011-base/teachopencadd/talktorials/T015_protein_ligand_docking/talktorial.ipynb Best, Andrea ________________________________ Von: Greg Landrum <greg.land...@gmail.com> Gesendet: Dienstag, 22. Juni 2021 10:28:36 An: Velik Velikov Cc: RDKit Discuss Betreff: [ext] Re: [Rdkit-discuss] Autodock Vina Hi Velik, This is a discussion list for the RDKit, not for Autodock Vina. Here's the link for getting help about Autodock Vina: http://vina.scripps.edu/questions.html Best, -greg On Tue, Jun 22, 2021 at 10:08 AM Velik Velikov <welik0...@gmail.com<mailto:welik0...@gmail.com>> wrote: Dear all, I am constructing new molecules (de novo design) that are drug-like with RDKit. I have my molecules in SMILES now and I need to check them with AutoDock Vina. I have never used it and I have been trying since last week but I kind of don’t know where to go from here. What is my config file, ligand or receptor? Do I need MGL Tools, PyMOL or something else? Also, I couldn’t run it on my mac - Big Sur, I tried with a VirtualBox but it didn’t work out either. I am thinking about installing Autodock Vina on my old windows laptop now. Appreciate any help with this tool. Thanks in advance. Best, Velik Velikov _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto: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
