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 >
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