SINGA - Molecular Sampling with Protein-Ligand INteractions aware Generative Adversarial Network

This project is under progress. Coming soon.

Developer: OON Yu Yang (翁宇陽), Project Officer (Computational Biology || Biochemistry) at School of Biological Sciences, Nanyang Technological University (NTU), Singapore

Principal Investigator: Assoc Prof MU Yuguang

Directory tree

    singa
    |
    |---- /autodock_vina
    |---- /ckpt
    |---- /config
    |---- /dataset
          |---- /crossdocked_graph10
    |---- /example
    |---- /features
    |---- /img
    |---- /model
    |---- /output
    |---- /utils
          |---- /ledock
    |
    |---- .gitignore
    |---- __init__.py
    |---- environment.yml
    |---- LICENSE
    |---- MakeGraph.py
    |---- README.md
    |---- train.py

License

MIT License

Acknowledgement

Part of this codebase is adapted from Pocket2Mol and HGScore. Details of the adaptation are stated explicitly in the script.