poli.core.chemistry.tdc_isolated_function

Implement a wrapper around the Therapeutics Data Commons (TDC) oracles [1].

When run, this script registers the TDCIsolatedFunction class as an isolated function with the name “tdc__isolated”.

References

[1] “Artificial Intelligence Foundation for Therapeutic Science.”

Huang, Kexin, Tianfan Fu, Wenhao Gao, Yue Zhao, Yusuf Roohani, Jure Leskovec, Connor W. Coley, Cao Xiao, Jimeng Sun, and Marinka Zitnik. Nature Chemical Biology 18, no. 10 (October 2022): 1033-36. https://doi.org/10.1038/s41589-022-01131-2.

Classes

TDCIsolatedFunction(oracle_name[, from_smiles])

TDCIsolatedFunction is a class that represents the isolated logic for the TDC (Therapeutics Data Commons) problems.