Pymol-open-source wheels for Python on Windows

Benchmarking common tasks on proteins in various languages and packages

Auto3D generates low-energy conformers from SMILES/SDF

macromolecular crystallography library and utilities

The Integrative Modeling Platform

Combinatorial Extension (CE)

Screen-space outlines for Unity3d.

Unbiased & physically-based GPU HIPRT (C++/HIP) interactive path tracing renderer

Benchmark set for relative free energy calculations.

An awesome & curated list of docking papers

Scoring of shape and ESP similarity with RDKit

A tool for retrosynthetic planning

GTalign, HPC protein structure alignment, superposition and search (alpha release)

Accurate prediction of protein pKa with representation learning

MolSurfComp is a Matlab package for molecular surface computation, in particular, for the solvent excluded surface (SES). It allows to compute all SES-singularities a priori, which is based on a ne…

Reference implementation of our paper "Efficient GPU computation of large protein Solvent-Excluded Surface".

OpenAstexViewer - Software for molecular visualisation

An example of rendering grasses on terrain using draw DrawMeshInstancedIndirect and compute shader.

HTMD: Programming Environment for Molecular Discovery

A fully-dynamic voxel-based global illumination system for Unity

MD trajectory server

P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.

A fast sampling and analysis tool for biomolecules

Toon shader for Unity, in the style of Zelda: Breath of the Wild / Tears of the Kingdom

A physically based screen space ambient occulsion post processing effect