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.

thermo

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

molecule-vagrant

🚧 Moved to molecule-plugins

datamol

Molecular Processing Made Easy.

biopandas

Working with molecular structures in pandas DataFrames

dgllife

Python package for graph neural networks in chemistry and biology

moleculekit

MoleculeKit: Your favorite molecule manipulation kit

vabene

Make valid molecular graphs!

molecule-hetznercloud

A molecule driver for Hetzner Cloud

rmsd

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

molecule-ec2

🚧 Migrated inside molecule-plugins

shelxfile

A parser and editor for SHELXL files.

molscribe

Robust Molecular Structure Recognition with Image-to-Graph Generation

chemiscope

An interactive structure/property explorer for materials and molecules

weas-widget

A widget to visualize and edit atomic structures in Jupyter Notebook

molecularnodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

molecule-qemu

Molecule QEMU driver for testing Ansible roles

pytest-molecule

Please switch to pytest-ansible

pyexocross

PyExoCross is a python package and program for generating molecular and atomic spectra and cross sections

mol2chemfigpy3

The Python 3 version of mol2chemfig package. 🛠️pip install mol2chemfigPy3

pygfnff

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

symgroupy

Continuous symmetry measures of molecular structures

molecule-openstack

Molecule OpenStack Driver

stereomolgraph

Python Library for graph representation of molecules and reactions with a focus on Stereochemistry