This package contains modified reinvent-scoring for the paper: Sundin, I., Voronov, A., Xiao, H. et al. Human-in-the-loop assisted de novo molecular design. J Cheminform 14, 86 (2022). https://doi.org/10.1186/s13321-022-00667-8
After the paper was published, this repository is in read-only Archive mode. Further development on this topic will get a separate repository.