This is the first release of my extensions to MMTK for constructing molecules and moiety libraries.

To see sample output (including "hello, world!" written in hydroxyls on a diamondoid slab) with a Java-enabled browser, click here, or to access the .pdb files directly, click here.

The scripts that generated them are available here.

A paper about this which I presented a poster session of the Sixth Foresight Conference on Molecular Nanotechnology is temporarily available here (it will be moved to Foresight's web).

Also included is a version of RasMol that I have partly modified to be called from Python (enabling better atom names, and enabling the Python code to tell it to draw lines; more interaction to be added later).

It also has a Python interface to Delaunay triangulation / Voronoi diagram code from Ken Clarkson's Hull 1.0 and from Qhull 2.6 (user selectable which of those packages gets used). The Hull code interface supports convex hull operations (I haven't figured out how to do that with Qhull yet), but seems to cause seg faults sometimes (when invoked twice?).

You may download the code here (MMTK1.x) or here (MMTK2.0a). Beware - it is still buggy, inadequately documented, full of debugging output, and harder to use than it ought to be, so if you're in doubt about whether to try it now or wait, I recommend waiting until a better version is available.

This page last updated 1999-07-07.