pytoda - PaccMann PyTorch Dataset Classes
A python package that eases handling biochemical data for deep learning applications with pytorch.
pytoda ships via PyPI:
pip install pytodaPlease find the full documentation here.
For development setup, we recommend to work in a dedicated conda environment:
conda env create -f conda.ymlActivate the environment:
conda activate pytodaInstall in editable mode:
pip install -r dev_requirements.txt
pip install --user --no-use-pep517 -e .For some examples on how to use pytoda see here
If you use pytoda in your projects, please cite the following:
@article{born2021data,
title={Data-driven molecular design for discovery and synthesis of novel ligands: a case study on SARS-CoV-2},
author={Born, Jannis and Manica, Matteo and Cadow, Joris and Markert, Greta and Mill, Nil Adell and Filipavicius, Modestas and Janakarajan, Nikita and Cardinale, Antonio and Laino, Teodoro and Martinez, Maria Rodriguez},
journal={Machine Learning: Science and Technology},
volume={2},
number={2},
pages={025024},
year={2021},
publisher={IOP Publishing}
}