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Molecule Python Packages

Python packages with the GitHub topic molecule. Sorted by relevance, with stars and monthly downloads.
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.

588K 70 25
ansible-community
molecule-vagrant

🚧 Moved to molecule-plugins

235K 143 24
CalebBell
thermo

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

68K 752 131
datamol-io
datamol

Molecular Processing Made Easy.

62K 534 62
awslabs
dgllife

Python package for graph neural networks in chemistry and biology

41K 802 159
rasbt
biopandas

Working with molecular structures in pandas DataFrames

39K 751 117
Acellera
moleculekit

MoleculeKit: Your favorite molecule manipulation kit

33K 236 39
lab-cosmo
chemiscope

An interactive structure/property explorer for materials and molecules

29K 175 43
ansible-community
molecule-ec2

🚧 Migrated inside molecule-plugins

26K 51 29
charnley
rmsd

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

17K 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.

8K 2 0
ansible-community
pytest-molecule

Please switch to pytest-ansible

8K 23 11
abelcarreras
symgroupy

Continuous symmetry measures of molecular structures

7K 9 2
ansible-community
molecule-hetznercloud

Molecule driver for Hetzner Cloud

6K 30 15
abelcarreras
wfnsympy

Continuous symmetry measures of molecular structures

5K 9 2
ansible-community
molecule-azure

🚧 Assimilated into molecule-plugins

4K 8 6
dkratzert
shelxfile

A parser and editor for SHELXL files.

4K 14 1
superstar54
weas-widget

A widget to visualize and edit atomic structures in Jupyter Notebook

3K 48 5
andreygubarev
molecule-qemu

Molecule QEMU driver for testing Ansible roles

3K 14 7
ansible-community
molecule-openstack

Molecule OpenStack Driver

3K 14 13
ansible-community
molecule-containers

❗️Migrated into molecule-plugins

3K 12 1
thomas0809
molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

2K 300 63
lukasturcani
vabene

Make valid molecular graphs!

2K 23 4
LiuGaoyong
pygfnff

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

2K 2 1
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