[Debichem-devel] Bug#826069: Bug#826069: libghemical5v5: breaks color rendering and atom generation in ghemical

[Michael Banck]

Hi,

On Mon, Jan 23, 2017 at 11:31:34AM +0100, Petter Reinholdtsen wrote:
> According to 'apt-cache rdepends ghemical', it is part of several
> metapackages, among them education-chemistry.  I do not know anything
> more about it.

Unless there is a "no Qt" policy, I strongly advise to replace ghemical
with avogadro. Hrm Kalzium depends on libavogadro anyway, but I think
there is some non-overlapping functionality between the two.

Ghemical has been unmaintained upstream for many years, and the only
thing it has going for it is direct quantum chemistry computations via
libsc (from mpqc); however, those are really very simple.

Avogadro has a much better GUI and support for geometry optimizations
via force fields as well; and can read/write output/input of severl
quantum chemistry packages in Debian; you'd have to run the computation
yourself, though.

Also, bkchem might be a better choice than chemtool at this point,
although none of the 2d drawing packages is really heavily maintained
right now.


Michael