A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS

Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.

Run LLMs with MLX

Next Generation Experimental Tracking for Machine Learning Operations

Official repository for the Boltz biomolecular interaction models

ai_in_chemistry_workshop

Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium

Official Repository for the Uni-Mol Series Methods

Extensible, parallel implementations of t-SNE

Community-Maintained Version of mordred

A package which efficiently applies any function to a pandas dataframe or series in the fastest available manner

Practical Cheminformatics Tutorials