Awesome

mol-coma

• Latest version: 2.0.0
• Latest update: 10 October 2023

This repo is for the pypi project of COMA (contractive and margin losses for molecular generation).

The project can be found at here .

Scripts:

• Example scripts are available at here .
• These files are provided for reproducibility.

Citation

Choi, J., Seo, S. & Park, S. COMA: efficient structure-constrained molecular generation using contractive and margin losses. J Cheminform 15, 8 (2023). https://doi.org/10.1186/s13321-023-00679-y

Contact

email: mathcombio@yonsei.ac.kr