poli.objective_repository.mestranol_similarity.register

Implements the mestranol similarity task using the TDC oracles [1].

This task is inherited from the GuacaMol benchmark [2], and consists of measuring the similarity of molecules (usually provided as SMILES or SELFIES strings) to mestranol.

We recommend citing both references when using this task.

References

[1] Artificial intelligence foundation for therapeutic science.

Huang, K., Fu, T., Gao, W. et al. Nat Chem Biol 18, 1033-1036 (2022). https://doi.org/10.1038/s41589-022-01131-2

[2] GuacaMol: benchmarking models for de novo molecular design.

Brown, N. et al. J Chem Inf Model 59 (2019). https://pubs.acs.org/doi/10.1021/acs.jcim.8b00839

Classes

MestranolSimilarityBlackBox([...])	A black box that measures the similarities of molecules to mestranol, implementation using the TDC oracles [1].
MestranolSimilarityProblemFactory()	Factory class for creating Albuterol Similarity problems.