marrink-lab/polyply_1.0

A hierarchical, component based molecule builder

RadonPy is a Python library to automate physical property calculations for polymer informatics.

A generative model for programmable protein design

List of molecules (small molecules, RNA, peptide, protein, enzymes, antibody, and PPIs) conformations and molecular dynamics (force fields) using generative artificial intelligence and deep learning

Agentic framework for computational chemistry and materials science workflows

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Interaction Fingerprints for protein-ligand complexes and more

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Force fields produced by the Open Force Field Initiative