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

Calculation of interatomic interactions in molecular structures

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

ChEMBL database structure pipelines

Molecular Processing Made Easy.

A pocket volume analyzer for use in protein modeling.

A tool for retrosynthetic planning

Parsers and algorithms for computational chemistry logfiles

MD pharmacophores and virtual screening

📐 Symmetry-corrected RMSD in Python

Force fields produced by the Open Force Field Initiative

Molsystem provides a general class for handling molecular and periodic systems

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

Official git repository for Biopython (originally converted from CVS)

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

🚂 Python API for Emma's Markov Model Algorithms 🚂

a molecular descriptor calculator

An automated framework for generating optimized partial charges for molecules

A comprehensive library for computational molecular biology