📦 A Human's Ultimate Guide to setup.py.

Design of experiments for Python

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

Supporting code for the paper «Generative molecular design in low data regimes»

A package to identify matched molecular pairs and use them to predict property changes.

Data files for the molecular modelling course

Alchemical mutation scoring map

Updated code for molecule generator REINVENT

GSoC 2020 project to integrate the RDKit and MongoDb

Python package built on OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.