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

Some useful RDKit functions

A project (and object) for storing, manipulating, and converting molecular mechanics data.

Calculation of interatomic interactions in molecular structures

A Molecular Topography MultiToolkit designed to simplify and streamline the detection, analysis, and characterization of protein pockets, cavities, channels, and binding sites.

Differentiable, Hardware Accelerated, Molecular Dynamics

A pocket volume analyzer for use in protein modeling.

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.

Powerful, efficient particle trajectory analysis in scientific Python.

Semiempirical Extended Tight-Binding Program Package

ChEMBL database structure pipelines

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)

Parsers and algorithms for computational chemistry logfiles

MD pharmacophores and virtual screening

A tool for retrosynthetic planning

macromolecular crystallography library and utilities

📐 Symmetry-corrected RMSD in Python