Well, I don't really agree. They could just add it to obabel in the first place and get the feedback from the development version. The problem is that people find it easier to add new executables, rather than spending a bit of time figuring out how to add a plugin for obabel.
Regards, - Noel On Tue, 3 Mar 2020 at 07:52, Chris Swain <sw...@mac.com> wrote: > Hi, > > It is clear that a number of the obtools have been incorporated into > obabel, however I’m not sure they are all suitable for every file type. > > It is perhaps better to think of obtools as way to develop new tools that > others can hopefully try out and provide feedback. Tools that are regularly > used and prove to be robust and useful could then be rolled into obabel. > > And no I don’t know of a process to do this. > > Cheers, > > Chris > > > On 2 Mar 2020, at 20:11, Noel O'Boyle <baoille...@gmail.com> wrote: > > 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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