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3dmol.js

WebGL accelerated JavaScript molecular graphics library

alphafold

Open source code for AlphaFold.

alphafold3

Implementation of Alpha Fold 3 from the paper: "Accurate structure prediction of biomolecular interactions with AlphaFold3" in PyTorch

autodock-vina

AutoDock Vina

autodocktools_py3

Python3 translation of AutoDockTools

balestratk

Balestra ToolKit

cdpkit

The Chemical Data Processing Toolkit

comd

comd_docs

da

drugui

Druggability Suite

easydock

ete

Python package for building, comparing, annotating, manipulating and visualising trees. It provides a comprehensive API and a collection of command line tools, including utilities to work with the NCBI taxonomy tree.

evcouplings

Evolutionary couplings from protein and RNA sequence alignments

gnina

A deep learning framework for molecular docking

libzdock

ZDOCK predictions and PDB structures in C++ and Python

megadock

An ultra-high-performance protein-protein docking for heterogeneous supercomputers

namd-fep

Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is probably one of the fastest FEP simulation with FREE GPU hardwares that the genearl public could have access to

nmwiz

Normal Mode Wizard

opencc

A project for conversion between Traditional and Simplified Chinese

openfold

Trainable, memory-efficient, and GPU-friendly PyTorch reproduction of AlphaFold 2

parkvfinder

parKVFinder: thread-level parallel KVFinder

peptidebuilder

prody

A Python Package for Protein Dynamics Analysis

prody-website

ProDy Website

pymol-open-source-wheels

Pymol-open-source wheels for Python on Windows

pymol-psico

Pymol ScrIpt COllection (PSICO)

pymol-script-repo

Collected scripts for Pymol

pywaveletpeakid

wavelet-based positive peak detection for 1-d data

qubekit

Quantum Mechanical Bespoke Force Field Derivation Toolkit