Rasayan (the Sanskrit word for Chemistry) is a molecular
modeling toolkit currently under development. It permits the visualization
of molecules and their structure, and the computation of topological and
geometric information aimed to an efficient solution of the docking problem.
Its user interface is based on X11 and Motif.
The Rasayan toolkit is based on computation of the regular triangulation,
power diagram and alpha-shape of a set of weighted points. Points in this
application are centers of atoms, whereas weights are their Van der Waals
radii. Two examples of alpha shapes are shown below.
The 0-shape of a molecule formed by 60 atoms of carbonium.
It shows the pairs of mutually intersecting atoms.
Rasayan (the Sanskrit word for Chemistry) is a molecular
modeling toolkit currently under development. It permits the visualization
of molecules and their structure, and the computation of topological and
geometric information aimed to an efficient solution of the docking problem.
Its user interface is based on X11 and Motif.
