I'm just a humble user but agree to a single executable like git. Em seg, 2 de mar de 2020 17:12, Noel O'Boyle <baoille...@gmail.com> escreveu:
> It's not a popular opinion, but I think we should have a single robust > executable. I've never used any of the others, and they are mostly untested. > > On Sat, 29 Feb 2020, 18:21 Chris Swain via OpenBabel-discuss, < > openbabel-discuss@lists.sourceforge.net> wrote: > >> Hi, >> >> I’m working on an update to iBabel, and was hoping to clear out the tools >> tab particularly as I’m not sure if some are now supported with OpenBabel >> 3.0 >> >> Looking through the directory of openbabel tools that are installed we >> have >> >> obconformer equiv to obabel --conformer >> obdistgen (generate rough 3D coordinates) now use obabel --gen3D >> obenergy equiv to obabel --energy >> obfit equiv to --obabel --align >> obfitall not sure what this is? >> obgen equiv to obabel --gen3D (fastest --ff MMFF94s) >> obgrep equiv to obabel structure searching >> obminimize equiv to obabel --minimize (--ff MMFF94s --steps 1000 --sd) >> obmm apparently this is a this is a 'full featured' MM program but may >> not be generally useful >> obprobe (create electrostatic probe grid) >> obprop (print standard molecular properties), would be more useful if we >> could get individual properties, e.g. obabel —props <options> (MW LogP >> TPSA HBA HBD RBC) >> obrms (Calculate the heavy-atom RMSD between two chemically identical >> structures) perhaps this should be an obabel option? >> obrotamer (generate conformer/rotamer coordinates, not minimized) better >> to use —conformer? >> obrotate (batch-rotate dihedral angles matching SMARTS patterns) >> obspectrophore (calculate spectrophore) >> obsym (detect 3D point group symmetry, only cif files?) sounds like it is >> to deprecated >> obtautomer (enumerate tautomer SMILES and canonical tautomer SMILES) >> obthermo (extract the thermochemistry for a molecule, what file format is >> needed?) >> >> Any insights very welcome, >> >> Cheers, >> >> Chris >> >> >> >> >> _______________________________________________ >> 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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