Hi, This is highly dependent on docking software. Autodock Vina requires only polar hydrogens, but others will differ.
Best, Maciek sob., 3 lis 2018, 11:28: Noel O'Boyle <baoille...@gmail.com> napisał(a): > You need to add all hydrogens. I have never understood why those options > are provided. > > On Thu, 1 Nov 2018, 19:41 Leif Peterson <leifepeter...@sbcglobal.net > wrote: > >> Before performing ligand energy minimization then docking with receptors, >> I am adding hydrogens to ligands via the syntax: >> >> Addhydrogens(False, False); >> >> I am pretty sure this adds implicit H since polar-only is false. For >> docking, should I only add polar H, or is ...(False, False) the recommended >> choice for ligand prep? >> >> >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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