OpenADMET Models documentation

openadmet-models

Getting Started

Installation

You can install openadmet-models via our GitHub package. If you want the latest development version, clone the repository and install in editable mode:

git clone git@github.com:OpenADMET/openadmet-models.git

Conda Environment Setup

You can set up an environment using the provided files in devtools/conda-envs. For example:

conda env create -f devtools/conda-envs/openadmet-models.yaml
conda activate openadmet-models
pip install -e .

If you want to use GPU acceleration, ensure you have the appropriate CUDA toolkit installed and use the openadmet-models-cuda.yaml file instead:

conda env create -f devtools/conda-envs/openadmet-models-gpu.yaml
conda activate openadmet-models
pip install -e .

For more details, see the full documentation or the README.