Awesome Open Source
Search
Programming Languages
Languages
All Categories
Categories
About

The Top 23 Drug Discovery Open Source Projects

Open source projects categorized as Drug Discovery
Categories > Drug Discovery
Deeplearningexamples ⭐ 12,073
State-of-the-Art Deep Learning scripts organized by models - easy to train and deploy with reproducible accuracy and performance on enterprise-grade infrastructure.
most recent commit 3 months ago
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756most recent commit 3 months agopypi deepchem} Downloads
Chemprop ⭐ 1,405
Message Passing Neural Networks for Molecule Property Prediction
total releases 13most recent commit 3 months ago
Torchdrug ⭐ 1,297
A powerful and flexible machine learning platform for drug discovery
most recent commit 6 months ago
Graphein ⭐ 932
Protein Graph Library
dependent packages 1total releases 29most recent commit 4 months agopypi graphein} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32most recent commit 4 months agopypi PyTDC} Downloads
Deeppurpose ⭐ 826
A Deep Learning Toolkit for DTI, Drug Property, PPI, DDI, Protein Function Prediction (Bioinformatics)
total releases 13most recent commit 6 months ago
Moses ⭐ 730
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
most recent commit 5 months ago
Biopandas ⭐ 673
Working with molecular structures in pandas DataFrames
dependent packages 20total releases 20most recent commit 7 months agopypi biopandas} Downloads
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10most recent commit 7 months ago
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
Gnina ⭐ 495
A deep learning framework for molecular docking
most recent commit 4 months ago
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2most recent commit 4 months ago
Openchem ⭐ 450
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
most recent commit 2 years 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
Datamol ⭐ 420
Molecular Processing Made Easy.
dependent packages 14total releases 82most recent commit 2 months agopypi datamol} Downloads
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
Htmd ⭐ 233
HTMD: Programming Environment for Molecular Discovery
most recent commit 3 months ago
Release ⭐ 232
Deep Reinforcement Learning for de-novo Drug Design
most recent commit 2 years ago
Jupyter_dock ⭐ 215
Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.
most recent commit 8 months ago
Ligan ⭐ 206
Deep generative models of 3D grids for structure-based drug discovery
most recent commit a year ago
Best Of Atomistic Machine Learning ⭐ 203
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
most recent commit 3 months ago
P2rank ⭐ 193
P2Rank: Protein-ligand binding site prediction tool based on machine learning. Stand-alone command line program / Java library for predicting ligand binding pockets from protein structure.
most recent commit 3 months ago
The 10 Most Depended On Drug Discovery Open Source Projects
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
Datamol ⭐ 420
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 2 months agopypi datamol} Downloads
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Rdkit Js ⭐ 103
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
dependent packages 5total releases 61latest release November 14, 2023most recent commit 5 months agonpm @rdkit/rdkit} Downloads
Dgl Lifesci ⭐ 558
Python package for graph neural networks in chemistry and biology
dependent packages 4total releases 17latest release December 21, 2022most recent commit a year agopypi dgllife} Downloads
Tdc ⭐ 889
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science
dependent packages 4total releases 32latest release January 27, 2023most recent commit 4 months agopypi PyTDC} Downloads
Kiwiii ⭐ 12
A web application client for chemical data analysis and visualization.
dependent packages 2total releases 7latest release July 09, 2018most recent commit 2 years agonpm kiwiii} Downloads
Moleculekit ⭐ 183
MoleculeKit: Your favorite molecule manipulation kit
dependent packages 1total releases 187latest release January 10, 2024most recent commit 3 months agopypi moleculekit} Downloads
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17latest release October 08, 2023most recent commit 6 months agopypi chemml} Downloads
Yank ⭐ 150
An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
dependent packages 1total releases 1latest release January 26, 2021most recent commit a year ago
The 10 Latest Releases In Drug Discovery 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 ⭐ 420
Molecular Processing Made Easy.
dependent packages 14total releases 82latest release December 09, 2023most recent commit 2 months agopypi datamol} Downloads
Deepchem ⭐ 4,876
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
dependent packages 8total releases 756latest release December 08, 2023most recent commit 3 months agopypi deepchem} Downloads
Rdkit Js ⭐ 103
A powerful cheminformatics and molecule rendering toolbelt for JavaScript, powered by RDKit .
dependent packages 5total releases 61latest release November 14, 2023most recent commit 5 months agonpm @rdkit/rdkit} Downloads
Graphein ⭐ 932
Protein Graph Library
dependent packages 1total releases 29latest release October 27, 2023most recent commit 4 months agopypi graphein} Downloads
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17latest release October 08, 2023most recent commit 6 months agopypi chemml} Downloads
Drug_named_entity_recognition ⭐ 11
total releases 4latest release September 27, 2023most recent commit 4 months ago
Ersilia ⭐ 161
The Ersilia Model Hub, a repository of AI/ML models for infectious and neglected disease research.
total releases 28latest release August 30, 2023most recent commit 3 months ago
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
Categories
Privacy | About | Terms | Follow Us On Twitter

Downloads, Dependent Repos, Dependent Packages, Total Releases, Latest Releases data powered by Libraries.io.

Copyright 2018-2024 Awesome Open Source.  All rights reserved.