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The Top 16 Python Deep Learning Cheminformatics Open Source Projects

Open source projects categorized as Python 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
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
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
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
Pdn ⭐ 51
The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)
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
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
Icsg3d ⭐ 20
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
most recent commit 2 years 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
Openpom ⭐ 15
Replication of the Principal Odor Map paper by Brian K. Lee et al. (2023).
most recent commit 3 months ago
Pocket Cfdm ⭐ 6
Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets
most recent commit 4 months ago
The 3 Latest Releases In Python 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
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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