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The Top 23 Cheminformatics Open Source Projects

Open source projects categorized as Cheminformatics
Categories > Science > Cheminformatics
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43most recent commit 3 months ago
Scipipe ⭐ 1,010
Robust, flexible and resource-efficient pipelines using Go and the commandline
total releases 47most recent commit 9 months ago
Awesome Python Chemistry ⭐ 971
A curated list of Python packages related to chemistry
most recent commit 4 months ago
Deep_gcns_torch ⭐ 940
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
most recent commit 2 years ago
Openbabel ⭐ 927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
dependent packages 6total releases 2most 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
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
Aizynthfinder ⭐ 504
A tool for retrosynthetic planning
total releases 3most recent commit 3 months ago
Gnina ⭐ 495
A deep learning framework for molecular docking
most recent commit 4 months 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
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
Pubchempy ⭐ 315
Python wrapper for the PubChem PUG REST API.
dependent packages 37total releases 5most recent commit 9 months agopypi PubChemPy} Downloads
Reinvent ⭐ 310
most recent commit 6 months ago
Chembl_webresource_client ⭐ 303
Official Python client for accessing ChEMBL API
total releases 1most recent commit a year ago
Prolif ⭐ 286
Interaction Fingerprints for protein-ligand complexes and more
dependent packages 2total releases 20most recent commit 6 months agopypi prolif} Downloads
Indigo ⭐ 263
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 5total releases 57most recent commit 3 months agopypi epam.indigo} Downloads
Avogadrio ⭐ 248
Worship your favorite molecule by setting it as your wallpaper.
most recent commit 3 years ago
Oddt ⭐ 241
Open Drug Discovery Toolkit
total releases 26most recent commit 2 years ago
Kekule.js ⭐ 240
A Javascript cheminformatics toolkit.
most recent commit 4 months ago
Release ⭐ 232
Deep Reinforcement Learning for de-novo Drug Design
most recent commit 2 years ago
The 10 Most Depended On Cheminformatics Open Source Projects
Rdkit Pypi ⭐ 112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
dependent packages 244total releases 14latest release November 25, 2023most recent commit 4 months agopypi rdkit} Downloads
Cdk ⭐ 453
The Chemistry Development Kit
dependent packages 69total releases 17latest release August 21, 2023most recent commit 3 months ago
Pubchempy ⭐ 315
Python wrapper for the PubChem PUG REST API.
dependent packages 37total releases 5latest release April 11, 2017most recent commit 9 months agopypi PubChemPy} Downloads
Rdkit ⭐ 2,323
The official sources for the RDKit library
dependent packages 21total releases 43latest release October 25, 2022most recent commit 3 months ago
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Bacting ⭐ 11
Bacting := acting as the Bioclipse TNG
dependent packages 14total releases 47latest release November 05, 2023most recent commit 3 months ago
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
Chemical Libraries ⭐ 6
Common Chemical Libraries
dependent packages 8total releases 22latest release December 25, 2019most recent commit 4 years agonpm @chemistry/elements} 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
Openbabel ⭐ 927
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
dependent packages 6total releases 2latest release November 02, 2021most recent commit 3 months ago
The 10 Latest Releases In Cheminformatics Open Source Projects
Mols2grid ⭐ 195
Interactive molecule viewer for 2D structures
dependent packages 2total releases 19latest release December 21, 2023most recent commit 4 months agopypi mols2grid} Downloads
Indigo ⭐ 263
Universal cheminformatics toolkit, utilities and database search tools
dependent packages 5total releases 57latest release December 11, 2023most recent commit 3 months agopypi epam.indigo} Downloads
Datamol ⭐ 423
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 3 months agopypi datamol} Downloads
Aizynthfinder ⭐ 504
A tool for retrosynthetic planning
total releases 3latest release December 05, 2023most recent commit 3 months ago
Spectrafp ⭐ 7
A package to perform fingerprints from spectroscopy datas.
total releases 5latest release November 27, 2023most recent commit 3 months ago
Rdkit Pypi ⭐ 112
⚛️ RDKit Python Wheels on PyPI. 💻 pip install rdkit
dependent packages 244total releases 14latest release November 25, 2023most recent commit 4 months agopypi rdkit} Downloads
Openchemlib ⭐ 66
Open source Java-based chemistry library
total releases 226latest release November 18, 2023most recent commit 3 months ago
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