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The Top 23 Molecule Open Source Projects

Open source projects categorized as Molecule
Categories > Science > Molecule
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43most recent commit 3 months ago
React Atomic Design ⭐ 1,525
🔬 How the Atomic Design methodology can create a great design system from scratch and make better developers.
most recent commit a year 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
Ansible Prometheus ⭐ 1,101
Deploy Prometheus monitoring system
most recent commit a year ago
Awx Operator ⭐ 1,082
An Ansible AWX operator for Kubernetes built with Operator SDK and Ansible. 🤖
most recent commit 3 months ago
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
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
Biopandas ⭐ 673
Working with molecular structures in pandas DataFrames
dependent packages 20total releases 20most recent commit 7 months agopypi biopandas} Downloads
Canu ⭐ 613
A single molecule sequence assembler for genomes large and small.
most recent commit 3 months ago
Ansible Role Nginx ⭐ 590
Ansible role for installing NGINX
most recent commit 3 months ago
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
Ansible Grafana ⭐ 492
Platform for analytics and monitoring
most recent commit a year ago
Awesome Cheminformatics ⭐ 473
A curated list of Cheminformatics libraries and software.
most recent commit a year ago
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17most recent commit 3 months ago
Keras Molecules ⭐ 448
Autoencoder network for learning a continuous representation of molecular structures.
most recent commit 6 years ago
Megnet ⭐ 444
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
most recent commit a year ago
Awesome Pretrain On Molecules ⭐ 440
[IJCAI 2023 survey track]A curated list of resources for chemical pre-trained models
most recent commit 10 months ago
The 10 Most Depended On Molecule Open Source Projects
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17latest release August 21, 2023most recent commit 3 months ago
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
Biopandas ⭐ 673
Working with molecular structures in pandas DataFrames
dependent packages 20total releases 20latest release August 28, 2023most recent commit 7 months agopypi biopandas} 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
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
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
Molecule ⭐ 33
Another serialization system: minimalist and canonicalization.
dependent packages 11total releases 21latest release February 28, 2023most recent commit 3 months agocargo molecule} Downloads
The 10 Latest Releases In 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
Ketcher ⭐ 389
Web-based molecule sketcher
dependent packages 11total releases 96latest release December 11, 2023most recent commit 3 months agonpm ketcher-core} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Nimna ⭐ 8
DNA/RNA folding in Nim
latest release December 08, 2023most recent commit 6 years ago
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
Gcnn_keras ⭐ 94
Graph convolutions in Keras with TensorFlow, PyTorch or Jax.
dependent packages 2total releases 26latest release November 29, 2023most recent commit 3 months agopypi kgcnn} 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
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