ChemFlow is a series of computational chemistry workflows:
Diego Enry Barreto Gomes, Paulina Pacak, Nicolas Martin, and Adrien Cerdan. Supervised by Marco Cecchini.
ProLIF is a tool designed to generate Interaction FingerPrints (IFP) and compute similarity scores for protein-ligand interactions, given a reference ligand and a list of binding-site residues.
This work is based on the following publication: J. Phys. Chem. 88, 18, 4131-4135.
Pr. Thomas Ebbesen proposed volunteer Chemoinformatics students to model the evolution of a complex chemical system during our "Kinetics of complex systems" lectures.
Python: numpy, scipy, matplotlib
Philipe Gantzer, Balthazar Omeyer, and Thomas Mangin. Supervised by Thomas Ebbesen.