ProLIF is a tool designed to generate interaction fingerprints for protein-ligand and protein-protein interactions extracted from molecular dynamics trajectories and docking simulations. It also supports DNA-ligand, DNA-protein and DNA-DNA interactions.
Python: rdkit, mdanalysis, pandas, numpy, pytest, sphinx, setuptools
CI: GitHub Actions, ReadTheDocs, Binder
ChemFlow is a series of computational chemistry workflows:
Diego Enry Barreto Gomes, Paulina Pacak, Nicolas Martin, and Adrien Cerdan. Supervised by Marco Cecchini.
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.