AutoDock Vina

Differentiable, Hardware Accelerated, Molecular Dynamics

End-To-End Molecular Dynamics (MD) Engine using PyTorch

Some useful RDKit functions

Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"

A Pharmacophore MultiToolkit designed to simplify and streamline the detection, generation, analysis, comparison, and application of pharmacophore models in drug-design strategies.

Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping

Source code for molecular graphics program UCSF ChimeraX

Molsystem provides a general class for handling molecular and periodic systems

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)

Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space of chemical reactions using attention-based neural networks" (http://rdcu.be/cenmd).

Molecular Processing Made Easy.

Identification of Protein-Ligand Binding Sites using dipolar EPR data

Web-based molecule sketcher

Semiempirical Extended Tight-Binding Program Package

ChEMBL database structure pipelines

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

NequIP is a code for building E(3)-equivariant interatomic potentials