grail_metabolism 0.1.0

GRAIL is an open-source tool for drug metabolism prediction, based on graph neural networks and SMARTS reaction rules.

GRAIL: Graph neural networks and Rule-based Approach In drug metaboLism prediction

GRAIL is an open-source tool for drug metabolism prediction, based on SMARTS reaction rules and graph neural networks.

1. Installation

1.1 From source with Poetry

Run poetry install from the directory with pyproject.toml file

1.2 From Docker image

Now is not available

1.3 From PyPi

pip install grail_metabolism

IMPORTANT: If you are going to run GRAIL with CUDA, then after installation run install.py script to add proper versions of torch-geometric, torch-scatter and torch-sparse to your environment.

2. Quick start

IMPORTANT: Due to RXNMapper incompatibility with newer versions of Python, use only Python 3.9 or lower if you want to create your own set of transformation rules. All necessary tools are in grail.utils.reaction_mapper