FanmengWang / ToxScan

The official implementation of "A Multiscale-Information-Embedded Universal Toxicity Prediction Framework“"

A Multiscale-Information-Embedded Universal Toxicity Prediction Framework

[Online Platform]

This is the official implementation of "A Multiscale-Information-Embedded Universal Toxicity Prediction Framework"

ToxScan is a universal toxicity prediction framework to address the toxicity prediction issue.

            An illustration of ToxScan and its workflow.

Dependency

• Uni-Core, you can check its Installation Documentation.

• pip install rdkit-pypi==2021.9.4
  pip install dpdata

Data Preparation

Please download the dataset and place it to the fold ./dataset, then

cd dataset
tar -xzvf dataset.tar.gz

Training

bash train.sh

Inference

bash inference.sh

Evaluation

python eval.py

Online Platform

You can also try ToxScan online by clicking on this link

Acknowledgment

This code is built upon Uni-Mol and Uni-Core. Thanks for their contribution.