Ghemical is a computational chemistry software package written in C++ and released under the GNU General Public License.^[1] The program has graphical user interface based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations — MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree–Fock calculations.

Ghemical

A screenshot of Ghemical 2.0.1.
Developer(s)	Ghemical authors
Initial release	?
Repository	bioinformatics.org/cgi-bin/cvsweb.cgi/libghemical/
Written in	C++
Operating system	Unix-like
Available in	?
Type	Computational chemistry
License	GPL
Website	http://bioinformatics.org/ghemical

The chemical expert system is based on OpenBabel, which provides basis functionality like atom typing, rotamer generation and import/export of chemical file formats.