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The Top 23 Deep Learning Cheminformatics Open Source Projects

Open source projects categorized as Deep Learning Cheminformatics
Categories > Science > Cheminformatics
Categories > Machine Learning > Deep Learning
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
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
Release ⭐ 232
Deep Reinforcement Learning for de-novo Drug Design
most recent commit 2 years ago
Smiles Transformer ⭐ 154
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
most recent commit 2 years 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
Drugex ⭐ 142
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
most recent commit a year ago
Ase_ani ⭐ 126
ANI-1 neural net potential with python interface (ASE)
most recent commit 4 years ago
Intro_pharma_ai ⭐ 101
A collection of Jupyter Notebooks that are designed to teach life science students about deep learning.
most recent commit 3 months ago
Deepscreen ⭐ 85
DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
most recent commit 3 years ago
Drugex ⭐ 74
De Novo Drug Design with RNNs and Transformers
most recent commit 6 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
Selformer ⭐ 55
SELFormer: Molecular Representation Learning via SELFIES Language Models
most recent commit 2 months ago
Awesome Structural Bioinformatics ⭐ 54
Structural Bioinformatics is awesome. Throw your textbook in the garbage, light the garbage can on fire, and blend the ashes into your cold brew almond milk latte and read this.
most recent commit a year ago
Py4chemoinformatics ⭐ 53
Python for chemoinformatics
most recent commit 3 years ago
Awesome Denovo Papers ⭐ 53
Awesome De novo drugs design papers
most recent commit 5 months ago
Pdn ⭐ 51
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
most recent commit a year ago
Smiles X ⭐ 38
Autonomous characterization of molecular compounds from small datasets without descriptors
most recent commit a year ago
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12most recent commit 5 years ago
Molgraph ⭐ 34
Graph neural networks for molecular machine learning. Implemented and compatible with TensorFlow and Keras.
total releases 37most recent commit 5 months ago
Maxsmi ⭐ 23
maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.
total releases 2most recent commit a year ago
Icsg3d ⭐ 20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
most recent commit a year ago
Padme ⭐ 20
This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep learning.
most recent commit 5 years ago
The 2 Most Depended On Deep Learning Cheminformatics Open Source Projects
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
The 5 Latest Releases In Deep Learning Cheminformatics Open Source Projects
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
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
Molml ⭐ 36
A library to interface molecules and machine learning.
total releases 12latest release May 25, 2019most recent commit 5 years ago
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