A simple Python library to generate model peptides

Protein-ligand affinity prediction using NLP

Codebase and CLI for PLAPT: A state-of-the-art protein-ligand binding affinity model for drug discovery

Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.

Development version of plumed 2

Unlock your displays on your Mac! Flexible HiDPI scaling, XDR/HDR extra brightness, virtual screens, DDC control, extra dimming, PIP/streaming, EDID override and lots more!

AdaptiveFlow for Virtual Screening (AFVS)

AdaptiveFlow for Ligand Preparation (AFLP)

An implementation of the Solubility Forecast Index (SFI)

A GFlowNet with a chemical synthesis action space.

Training and prediction scripts for Chemprop models trained on ADMET datasets

Python implementation of severals tools (PCCA, AJC, SQRA, P/Q estimation) for the analysis of dynamical systems from the transfer operator perspective.

Chemcrow

Some useful RDKit functions

A tool for retrosynthetic planning

Python wrapper for the IBM RXN for Chemistry API

Open-source tool for synthons-based library design.

C-library for calculating Solvent Accessible Surface Areas

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake, Bolz, et al. (2025), https://doi.org/10.1093/nar/gkaf361

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-A…

Extracting medicinal chemistry intuition via preference machine learning