uni-retro

Platform

Uni-Retro platform: A multi-step retrosynthesis platform that integrates the uni-retro.

Environment Setup

To begin working with uni-retro, you'll need to set up your environment. Below is a step-by-step guide to get you started:

# Install Uni-Core
git clone https://github.com/dptech-corp/Uni-Core
cd Uni-Core
pip install .
cd -

# Install Unimol V2 DEV
cd unimol_v2_dev
pip install .
cd -

# Install additional dependencies
pip install -r requirements.txt

Datasets and Pretrained Weights

You can obtain the model from the Google Drive:

Model Validation

To validate the NAG2G model with the provided weights, follow the instructions below:

# Execute retrosynthesis pipeline for target smiles
sh infer.sh CCOC(=O)c1ccc(Nc2ncn(-c3ccnc(N4CC(C)N(C(C)=O)C(C)C4)c3)n2)cc1 

For any questions or issues, please open an issue on our GitHub repository.

Thank you for your interest in uni-retro!