Experiments with expanded ensembles to explore chemical space

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method

core data models of the Open Free Energy ecosystem

Alchemical mutation scoring map

The Open Free Energy toolkit

The official repository for the AiiDA code

A repository of specs for file formats used in molecular modelling

A comprehensive tool for analyzing liquid solvation structure.

MDAnalysis tool to calculate membrane curvature.

MDAnalysis is a Python library to analyze molecular dynamics trajectories.

colours are hard

User Guide for MDAnalysis

Go library implementing binary fuse and xor filters

A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.

Python module to modify bytecode

This shows how to use Cython to wrap C++

Python bindings to Yaehmop

MDAnalysis is a Python library to analyze molecular dynamics simulations.

Survival analysis in Python

Helpers for continuous integration - Maintainers: @bsipocz and @astrofrog

A conda-smithy repository for cclib.

Comparative metrics for dynamic networks in Python

A conda-smithy repository for yaehmop.

Yet Another extended Hueckel Molecular Orbital Package

Collective variables library for molecular simulation and analysis programs

Grave—dead simple graph visualization

Python Simulation Tool for Fractured and Deformable Porous Media

NWChem: Open Source High-Performance Computational Chemistry