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Top 13 Python drug-discovery Projects
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deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
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Nutrient
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EquiBind
EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein
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CodeRabbit
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clamp
Code for the paper Enhancing Activity Prediction Models in Drug Discovery with the Ability to Understand Human Language (by ml-jku)
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enrich_omics
A python package to explore pathways, diseases and drugs associated to a list of targets (genes, proteins, etc)
Python drug-discovery discussion
Python drug-discovery related posts
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Query
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Deepchem – Democratizing Deep-Learning for Drug Discovery
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[R] EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction
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Deepchem dataset load_tox21()
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Researchers Open-Source ‘TorchDrug’: A PyTorch-Based Machine Learning Platform Designed For Drug Discovery
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TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
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[P] TorchDrug: A Powerful and Flexible Machine Learning Platform for Drug Discovery
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A note from our sponsor - Nutrient
nutrient.io | 12 Feb 2025
Index
What are some of the best open-source drug-discovery projects in Python? This list will help you:
# | Project | Stars |
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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 |