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The Top 23 Python Deep Learning Drug Discovery Open Source Projects

Open source projects categorized as Python Deep Learning Drug Discovery
Categories > Machine Learning > Deep Learning
Categories > Drug Discovery
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
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
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
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
Allegro ⭐ 169
Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials
most recent commit a year ago
Reinvent4 ⭐ 150
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
most recent commit 3 months ago
Chemml ⭐ 142
ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
dependent packages 1total releases 17most recent commit 6 months agopypi chemml} Downloads
Deeplytough ⭐ 115
DeeplyTough: Learning Structural Comparison of Protein Binding Sites
most recent commit 2 years ago
Transformercpi ⭐ 71
TransformerCPI: Improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments(BIOINFORMATICS 2020) https://doi.org/10.1093/bioinformatics/btaa524
most recent commit 2 years ago
Dd_protocol ⭐ 67
Official repository for the Deep Docking protocol
most recent commit 5 months ago
Mxmnet ⭐ 66
Source code for "Molecular Mechanics-Driven Graph Neural Network with Multiplex Graph for Molecular Structures"
most recent commit 5 months ago
Awesome Deep Learning 4 Life Sciences ⭐ 65
A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).
most recent commit 7 months ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Moldqn Pytorch ⭐ 40
A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".
most recent commit 3 years ago
Gnina Torch ⭐ 33
🔥 PyTorch implementation of GNINA scoring function for molecular docking
most recent commit a year ago
Druggen ⭐ 31
Official implementation of DrugGEN
most recent commit 3 months ago
Hyper Dti ⭐ 29
HyperPCM: a HyperNetwork approach to drug-target interaction (DTI) prediction.
most recent commit 3 months ago
Molecular Vae ⭐ 19
Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"
most recent commit 3 years ago
Pharmaconet ⭐ 14
Official Github for "PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling" (NeurIPS 2023 Workshop)
most recent commit 3 months ago
Paccmann_chemistry ⭐ 11
Generative models of chemical data for PaccMann^RL
most recent commit a year ago
The 4 Most Depended On Python Deep Learning Drug Discovery Open Source Projects
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
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
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
The 7 Latest Releases In Python Deep Learning Drug Discovery Open Source Projects
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
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
Aidd Codebase ⭐ 5
Public version of the AIDD consortium code base
total releases 13latest release April 13, 2023most recent commit a year ago
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
Nequip ⭐ 478
NequIP is a code for building E(3)-equivariant interatomic potentials
total releases 2latest release June 21, 2022most recent commit 4 months ago
Chemicalx ⭐ 657
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022)
total releases 10latest release February 09, 2022most recent commit 7 months ago
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