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.

455K 70 25

molecule-vagrant

🚧 Moved to molecule-plugins

303K 143 24

datamol

Molecular Processing Made Easy.

60K 534 62

thermo

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

59K 748 129

dgllife

Python package for graph neural networks in chemistry and biology

55K 801 159

biopandas

Working with molecular structures in pandas DataFrames

35K 751 117

chemiscope

An interactive structure/property explorer for materials and molecules

34K 175 42

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

28K 236 39

molecule-ec2

🚧 Migrated inside molecule-plugins

25K 51 29

rmsd

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

19K 572 122

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.

6K 2 0

pytest-molecule

Please switch to pytest-ansible

6K 23 11