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The Top 23 Python Molecule Open Source Projects

Open source projects categorized as Python Molecule
Categories > Science > Molecule
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43most recent commit 3 months ago
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13most recent commit 3 months ago
Pymatgen ⭐ 1,254
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.
dependent packages 225total releases 370most recent commit 3 months agopypi pymatgen} Downloads
Coronavirus ⭐ 1,108
Folding@home COVID-19 efforts
most recent commit 3 years ago
Moses ⭐ 730
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
most recent commit 5 months ago
Molecularnodes ⭐ 729
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
dependent packages 1total releases 5most recent commit 3 months agopypi molecularnodes} Downloads
Selfies ⭐ 574
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
dependent packages 17total releases 14most recent commit 5 months agopypi selfies} Downloads
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17most recent commit a year agopypi dgllife} Downloads
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59most recent commit 5 months agopypi thermo} Downloads
Ansible Node Exporter ⭐ 503
Provision basic metrics exporter for prometheus monitoring tool
most recent commit a year ago
Keras Molecules ⭐ 448
Autoencoder network for learning a continuous representation of molecular structures.
most recent commit 6 years ago
Rmsd ⭐ 438
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
dependent packages 12total releases 9most recent commit 4 months agopypi rmsd} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82most recent commit 3 months agopypi datamol} Downloads
Asciimol ⭐ 341
Curses based ASCII molecule viewer for terminals.
total releases 13most recent commit a year ago
Equibind ⭐ 321
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
most recent commit 2 years ago
Graphinvent ⭐ 312
Graph neural networks for molecular design.
most recent commit a year ago
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11most recent commit 5 months ago
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1most recent commit a year ago
Guacamol ⭐ 265
Benchmarks for generative chemistry
dependent packages 1total releases 7most recent commit 2 years agopypi guacamol} Downloads
Atom3d ⭐ 234
ATOM3D: tasks on molecules in three dimensions
most recent commit a year ago
Ansible Dockerswarm ⭐ 222
Docker Engine clustering using "Swarm Mode" and Ansible
most recent commit 3 years ago
Rl_graph_generation ⭐ 216
most recent commit 3 years ago
Stk ⭐ 214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
dependent packages 4total releases 115most recent commit 4 months agopypi stk} Downloads
The 10 Most Depended On Python Molecule Open Source Projects
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43latest release October 25, 2022most recent commit 3 months ago
Qcelemental ⭐ 126
Periodic table, physical constants, and molecule parsing for quantum chemistry.
dependent packages 20total releases 45latest release October 26, 2023most recent commit 5 months agopypi qcelemental} Downloads
Selfies ⭐ 574
Robust representation of semantically constrained graphs, in particular for molecules in chemistry
dependent packages 17total releases 14latest release July 14, 2022most recent commit 5 months agopypi selfies} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Thermo ⭐ 517
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
dependent packages 12total releases 59latest release September 17, 2023most recent commit 5 months agopypi thermo} Downloads
Rmsd ⭐ 438
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
dependent packages 12total releases 9latest release January 06, 2023most recent commit 4 months agopypi rmsd} Downloads
Genice ⭐ 53
A swiss army knife to generate proton-disordered ice structures.
dependent packages 8total releases 55latest release August 17, 2020most recent commit 5 months agopypi GenIce} Downloads
Pysmiles ⭐ 117
A lightweight python-only library for reading and writing SMILES strings
dependent packages 7total releases 4latest release July 27, 2023most recent commit 7 months agopypi pysmiles} Downloads
The 10 Latest Releases In Python Molecule Open Source Projects
Moleculekit ⭐ 183
MoleculeKit: Your favorite molecule manipulation kit
dependent packages 1total releases 187latest release January 10, 2024most recent commit 3 months agopypi moleculekit} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Ansible Later ⭐ 94
Another best practice scanner for Ansible roles and playbooks
total releases 102latest release December 07, 2023most recent commit 3 months ago
Molecularnodes ⭐ 729
Toolbox for molecular animations in Blender, powered by Geometry Nodes.
dependent packages 1total releases 5latest release December 05, 2023most recent commit 3 months agopypi molecularnodes} Downloads
Pairtools ⭐ 78
CLI tools to process mapped Hi-C data
dependent packages 3total releases 13latest release November 20, 2023most recent commit 3 months agopypi pairtools} Downloads
Deepqmc ⭐ 308
Deep learning quantum Monte Carlo for electrons in real space
total releases 11latest release November 20, 2023most recent commit 5 months ago
Beautiful Atoms ⭐ 102
Python module for drawing and rendering beautiful atoms and molecules using Blender.
total releases 7latest release November 15, 2023most recent commit 5 months ago
Shelxfile ⭐ 9
A parser and editor for SHELXL files.
dependent packages 1total releases 16latest release November 05, 2023most recent commit 6 months agopypi shelxfile} Downloads
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