www.compscience.org

This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user examples are also available.

Scaffold decoration and fragment linking with chemical language models and RL

Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)

Implementation of Differentiable Molecular Simulations with torchMD.

Training examples using TorchRL repo