1. PROTAC Retention Time Prediction

   This repository contains the dataset and models used to reproduce the results for predicting PROTAC retention time.

2. Environment Setup

   To set up the environment, please refer to the environment.yml file.

3. Related Repositories

   The following repositories are closely related to this work:

   MolMap: https://github.com/shenwanxiang/bidd-molmap)

   deepchem: https://github.com/deepchem/deepchem)

   rt_GNN:https://github.com/seokhokang/retention_time_gnn)

4. Reproducing the Results

   To reproduce the results, please check the Example folder and refer to the .ipynb files in the other folders.