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.

639K 71 27

molecule-vagrant

🚧 Moved to molecule-plugins

423K 143 24

thermo

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

117K 764 134

datamol

Molecular Processing Made Easy.

79K 540 63

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

36K 237 38

biopandas

Working with molecular structures in pandas DataFrames

29K 753 118

dgllife

Python package for graph neural networks in chemistry and biology

29K 807 160

molecule-hetznercloud

A molecule driver for Hetzner Cloud

26K 29 15

rmsd

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

24K 575 121

molecule-ec2

🚧 Migrated inside molecule-plugins

21K 51 29

pytest-molecule

Please switch to pytest-ansible

20K 23 11

chemiscope

An interactive structure/property explorer for materials and molecules

9K 180 43

vabene

Make valid molecular graphs!

4K 23 4

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.

4K 8 0