nixpkgs/pkgs/applications/science/chemistry
..
apbs
autodock-vina
avogadro2
chemtool
cp2k
d-seams
dkh
element
ergoscf
gwyddion
jmol
marvin
molden
mopac
nwchem
octopus
openmolcas
pymol
quantum-espresso
siesta
wxmacmolplt