A tool using language model to properly categorize activity data for training more reliable machine learning models for virtual screening in drug discovery.
It is required to install pytorch.
conda env create --file environment-gpu.yml
conda activate datacat4mlTo install datacat4ml and its dependencies (excluding pytorch), run
pip install -e .Copyright (c) 2023, Yu Chen
Project based on the Computational Molecular Science Python Cookiecutter version 1.1.