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ansible
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
ansible-community
molecule-vagrant

🚧 Moved to molecule-plugins

303K 143 24
datamol-io
datamol

Molecular Processing Made Easy.

60K 534 62
CalebBell
thermo

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

59K 748 129
awslabs
dgllife

Python package for graph neural networks in chemistry and biology

55K 801 159
rasbt
biopandas

Working with molecular structures in pandas DataFrames

35K 751 117
lab-cosmo
chemiscope

An interactive structure/property explorer for materials and molecules

34K 175 42
Acellera
moleculekit

MoleculeKit: Your favorite molecule manipulation kit

28K 236 39
ansible-community
molecule-ec2

🚧 Migrated inside molecule-plugins

25K 51 29
charnley
rmsd

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

19K 572 122
cosmol-studio
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
ansible-community
pytest-molecule

Please switch to pytest-ansible

6K 23 11
superstar54
weas-widget

A widget to visualize and interact with atomistic structures in Jupyter Notebook.

5K 47 5
dkratzert
shelxfile

A parser and editor for SHELXL files.

4K 14 1
LiuGaoyong
pygfnff

A Python Library for GFN-FF.

3K 2 1
ansible-community
molecule-azure

🚧 Assimilated into molecule-plugins

3K 8 6
andreygubarev
molecule-qemu

Molecule QEMU driver for testing Ansible roles

3K 14 7
ansible-community
molecule-hetznercloud

A molecule driver for Hetzner Cloud

3K 30 15
ansible-community
molecule-containers

❗️Migrated into molecule-plugins

2K 12 1
lukasturcani
vabene

Make valid molecular graphs!

2K 23 4
thomas0809
molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

2K 297 62
TaoELi
maxwelllink

A flexible framework for self-consistent EM-molecular simulations, powered by AI agent skills

2K 7 4
ansible-community
molecule-openstack

Molecule OpenStack Driver

2K 14 13
abelcarreras
symgroupy

Continuous symmetry measures of molecular structures

2K 9 2
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