Project Name | Stars | Downloads | Repos Using This | Packages Using This | Most Recent Commit | Total Releases | Latest Release | Open Issues | License | Language |
---|---|---|---|---|---|---|---|---|---|---|
Chemprop | 1,405 | 3 months ago | 13 | August 01, 2023 | 61 | other | Python | |||
Message Passing Neural Networks for Molecule Property Prediction | ||||||||||
Tdc | 889 | 4 | 5 months ago | 32 | January 27, 2023 | 34 | mit | Jupyter Notebook | ||
Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science | ||||||||||
Chemicalx | 657 | 8 months ago | 10 | February 09, 2022 | 7 | apache-2.0 | Python | |||
A PyTorch and TorchDrug based deep learning library for drug pair scoring. (KDD 2022) | ||||||||||
Openchem | 450 | 2 years ago | 13 | mit | Python | |||||
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research | ||||||||||
Tensormol | 190 | 6 years ago | 1 | November 08, 2017 | 16 | gpl-3.0 | Python | |||
Tensorflow + Molecules = TensorMol | ||||||||||
Torsional Diffusion | 183 | 7 months ago | 6 | mit | Python | |||||
Implementation of Torsional Diffusion for Molecular Conformer Generation (NeurIPS 2022) | ||||||||||
Gptchem | 162 | 7 months ago | 4 | October 04, 2023 | 13 | mit | Jupyter Notebook | |||
Reinvent4 | 150 | 4 months ago | apache-2.0 | Python | ||||||
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization. | ||||||||||
Awesome Chemistry Datasets | 150 | 5 months ago | 17 | cc0-1.0 | ||||||
overview of datasets for ML in chemistry | ||||||||||
Ampl | 128 | a month ago | 17 | mit | Jupyter Notebook | |||||
The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery. |