panpiort8 / ReactionFeasibilityModel

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ReactionFeasibilityModel

Installation

To install the environment with plenty of uneccessary packages (the output of conda env export --no-build --name retrogfn), run:

conda env create -f environment_full.yaml

To install the minial set of packages extracted with pipreqs, run:

conda create -n python=3.11.4 retrogfn pip
conda activate retrogfn
pip install -r requirements.txt

Checkpoints

Checkpoints can be downloaded from here and should be placed in the checkpoints directory.

Usage

See notebooks/example.ipynb.

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