Molecule Python Packages

tox-ansible

The tox-ansible plugin dynamically creates a full matrix of python interpreter and ansible-core version environments for running integration, sanity, and unit for an ansible collection both locally and in a Github action. tox virtual environments are leveraged for collection building, collection installation, dependency installation, and testing.

molecule-vagrant

🚧 Moved to molecule-plugins

thermo

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)

datamol

Molecular Processing Made Easy.

dgllife

Python package for graph neural networks in chemistry and biology

biopandas

Working with molecular structures in pandas DataFrames

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

chemiscope

An interactive structure/property explorer for materials and molecules

molecule-ec2

🚧 Migrated inside molecule-plugins

rmsd

Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format

cosmolkit

COSMolKit is a Rust-native cheminformatics and structural biology toolkit for molecules, SMILES/SDF/MolBlock parsing, molecular graphs, conformers, coordinates, and AI-ready batch workflows.

pytest-molecule

Please switch to pytest-ansible

symgroupy

Continuous symmetry measures of molecular structures

molecule-hetznercloud

Molecule driver for Hetzner Cloud

wfnsympy

Continuous symmetry measures of molecular structures

molecule-azure

🚧 Assimilated into molecule-plugins

shelxfile

A parser and editor for SHELXL files.

weas-widget

A widget to visualize and edit atomic structures in Jupyter Notebook

molecule-qemu

Molecule QEMU driver for testing Ansible roles

molecule-openstack

Molecule OpenStack Driver

molecule-containers

❗️Migrated into molecule-plugins

molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

vabene

Make valid molecular graphs!

pygfnff

Python wrapper for GFN-FF based on F2PY. https://pypi.org/project/pygfnff