On Sat, Dec 02, 2017 at 09:10:50AM +0100, Andreas Tille wrote: > in my attempt to move all packages mentioned in our task list to SVN I > stumled upon ghemical. The Debichem team considered the removal of > ghemical which is not maintained upstream any more. I'm not convinced > since according to popcon it has more users as several other packages in > the med-bio task. When reading bug #826069 I was wondering whether > those users are not affected and can easily use the package. The other > thing I learned from that bug report is that avogadro might be a > sensible addition for med-bio - may be a replacement. > > I do not work with modelling molecules neither I'm a biologist so I need > input what might be the most sensible thing to do for our target user > group.
I think avogadro-1.x is miles ahead of ghemical in every regard, not least maintenance. It does tend to crash from time to time on me when I click randomly, but maybe that is fixed in the latest 1.2 release; I'm not using it frequently these days. The only thing ghemical has going for it is the fact it can do (very trivial) quantum chemistry computations directly via MPQC - but I doubt any biologist would be very interested in them. Avogadro has a force-field based geometry optimizer (as does ghemical), which is probably more useful. There's the problem of one/some of the authors deciding to rewrite everything as avogadro-2.x and then apparently running out of steam so the way forward is a bit unclear; avogadro-2.x should probably be a different source package for now. Also, for biologists, maybe PyMOL is the even better alternative; but it has a pretty ugly TKInter inteface; it has been ported to PyQT recently, but the vendor has not released that as open source yet. Michael