status-packaged-pypi

Molsystem provides a general class for handling molecular and periodic systems

Quantum chemistry program executor and IO standardizer (QCSchema).

Differentiable, Hardware Accelerated, Molecular Dynamics

Some useful RDKit functions

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

Calculation of interatomic interactions in molecular structures

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

Toward High-Accuracy Open-Source Biomolecular Structure Prediction.

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

An automated framework for generating optimized partial charges for molecules

a molecular descriptor calculator

A comprehensive library for computational molecular biology

Open-source tool to generate 3D-ready small molecules for virtual screening

Interaction Fingerprints for protein-ligand complexes and more

SchNetPack - Deep Neural Networks for Atomistic Systems

A deep learning package for many-body potential energy representation and molecular dynamics

Molecule Validation and Standardization

Protein Ligand INteraction Dataset and Evaluation Resource

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

Official git repository for Biopython (originally converted from CVS)