The headline is a bit misleading as it’s not fingerprints of criminals, but chemical fingerprints. Chemical fingerprinting is a way of converting drawn molecules into streams of
The Good, the Bad and the Ugly RDKit molecules
Rdkit is a nice cheminformatics toolkit with python bindings. Wildcard Pharmaceutical Consulting have over the years used it a lot for a couple of different projects in
Scripting Molecular Mechanics Calculations using Tinker and sdf2xyz2sdf
Molecular mechanics treats molecules as ball and spring systems using classical mechanical physics. Molecules are modeled as ”balls on springs”, and the total conformational energy are described
Create a Simple Object Oriented GUIDE GUI in MatLAB
This example shows how to create a simple graphical user interface (GUI), using GUIDE and a Model-Controller-Viewer like organization (Figure 1). The example draws on the Simple