Python drug-discovery

Open-source Python projects categorized as drug-discovery

Top 13 Python drug-discovery Projects

drug-discovery
  1. deepchem

    Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

  2. Nutrient

    Nutrient - The #1 PDF SDK Library. Bad PDFs = bad UX. Slow load times, broken annotations, clunky UX frustrates users. Nutrient’s PDF SDKs gives seamless document experiences, fast rendering, annotations, real-time collaboration, 100+ features. Used by 10K+ devs, serving ~half a billion users worldwide. Explore the SDK for free.

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  3. chemprop

    Message Passing Neural Networks for Molecule Property Prediction

  4. torchdrug

    A powerful and flexible machine learning platform for drug discovery

  5. chemicalx

    A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)

  6. OpenChem

    OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research

  7. EquiBind

    EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein

  8. datamol

    Molecular Processing Made Easy.

  9. CodeRabbit

    CodeRabbit: AI Code Reviews for Developers. Revolutionize your code reviews with AI. CodeRabbit offers PR summaries, code walkthroughs, 1-click suggestions, and AST-based analysis. Boost productivity and code quality across all major languages with each PR.

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  10. ProLIF

    Interaction Fingerprints for protein-ligand complexes and more

  11. clamp

    Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)

  12. typedb-bio

    TypeDB Bio: Biomedical Knowledge Graph

  13. Scopy

    An integrated negative design python library for desirable HTS/VS database design

  14. prtm

    Deep learning for protein science

  15. enrich_omics

    A python package to explore pathways, diseases and drugs associated to a list of targets (genes, proteins, etc)

NOTE: The open source projects on this list are ordered by number of github stars. The number of mentions indicates repo mentiontions in the last 12 Months or since we started tracking (Dec 2020).

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Python drug-discovery related posts

  • Query

    1 project | /r/comp_chem | 25 Sep 2022
  • Deepchem – Democratizing Deep-Learning for Drug Discovery

    1 project | news.ycombinator.com | 19 Jul 2022
  • [R] EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction

    1 project | /r/MachineLearning | 16 Jul 2022
  • Deepchem dataset load_tox21()

    1 project | /r/CompDrugNerds | 30 Jan 2022
  • Researchers Open-Source ‘TorchDrug’: A PyTorch-Based Machine Learning Platform Designed For Drug Discovery

    1 project | /r/ArtificialInteligence | 27 Oct 2021
  • TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

    1 project | /r/chemistry | 12 Aug 2021
  • [P] TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery

    1 project | /r/MachineLearning | 12 Aug 2021
  • A note from our sponsor - Nutrient
    nutrient.io | 12 Feb 2025
    Bad PDFs = bad UX. Slow load times, broken annotations, clunky UX frustrates users. Nutrient’s PDF SDKs gives seamless document experiences, fast rendering, annotations, real-time collaboration, 100+ features. Used by 10K+ devs, serving ~half a billion users worldwide. Explore the SDK for free. Learn more →

Index

What are some of the best open-source drug-discovery projects in Python? This list will help you:

# Project Stars
1 deepchem 5,714
2 chemprop 1,875
3 torchdrug 1,468
4 chemicalx 715
5 OpenChem 681
6 EquiBind 484
7 datamol 477
8 ProLIF 382
9 clamp 95
10 typedb-bio 81
11 Scopy 44
12 prtm 32
13 enrich_omics 19

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