Some details
Axmor software engineers were asked to create a computational tool that would take molecular data files in specific formats (mol, mol2, sdf, pdb), process them using a geometric structuring algorithm, and generate a surface file in obj format (a set of 3D-coordinates of vertices and edges). The tool also generates a file that contains numerical characteristics of the results (for example, the volumes of molecular
interpenetration, which is a quantitative measure of the difference in the geometrical location of molecules). Additionally, the existing CDKPsearch package for virtual screening using the Kabsch algorithm was improved.
