Out of curiosity how many users install the development version? Cheers
Chris > On 3 Mar 2020, at 08:46, Noel O'Boyle <baoille...@gmail.com> wrote: > > 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 > <mailto: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 >> <mailto: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 >> <mailto: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 >> <mailto:OpenBabel-discuss@lists.sourceforge.net> >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> <https://lists.sourceforge.net/lists/listinfo/openbabel-discuss> >
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