VeraChem now offers one year licenses free to Academia: go to Downloads page.
 

Vcharge calculates accurate "ab initio-like" partial atomic charges for an SDfile of drug-like compounds in ~0.1seconds/compound and outputs an SDfile with the calculated partial charges embedded in an easily parsable datablock. Try Vcharge Online.


Vconf is a powerful and flexible 2D-to-3D and conformational search program which accepts an SD file of drug-like compounds in arbitrary initial conformations and uses a unique, symmetry-aware output filter to ensure that no conformations are repeated in the output. Available as a command-line driven Linux or MS Windows 2000/XP application.

Vfilter analyzes multiple conformations of a molecule and removes conformations that are identical to within user-specified tolerances. Both global and local chemical symmetries are accounted for when comparing a pair of conformations.

Vrms provides the root-mean-square deviation (RMSD) between a series of test conformations of a molecule and a reference conformation. Vrms can calculate the RMSD with or without considering the symmetry of the molecule. The molecules may also be superimposed on the reference structure before the RMSD is calculated allowing the reference structure to be in a different frame of reference from the test conformations.

Vdisplay is a free Windows application for quickly and easily viewing Vcharge and Vconf outputs, and is also a convenient 3D viewer for SDfiles.

(Click on product names for details.)