Crystallographic Computing

Chem. Cryst. has a very long history of involvement in Crystallographic Computing, dating back to the 1970s and earlier. The primary result of this research is the highly regarded software CRYSTALS.

In 2005 Chem. Cryst. was joint recipient of an EPSRC funded grant, Age Concern: Crystallographic Software of the Future. A lot of work has come out of this directly and indirectly. One of the key products developed in Oxford by Mustapha Sadki is the Small Molecule ToolKit or SMTK. SMTK is a new library for crystallographic modelling and refinement programmed in C++.

Dave Brown, the D. Phil. student employed on the Age Concern grant, is currently developing a live, configurable chemical structure matching algorithm.  It can identify discrepancies between an expected structure and the actual structure as well as compare two known structures.  It is implemented in the software matchbOx.  It will be used to automatically identify and deal with disorder.