mdrahmanshakil/

MoleculeNet_Lipophilicity

Lipophilicity dataset, part of MoleculeNet [1] benchmark. It is intended to be used through scikit-fingerprints library. The task is to predict octanol/water distribution coefficient (logD) at pH 7.4. Targets are already log transformed, and are a unitless ratio.

Characteristic Description

Tasks 1

Task type regression

Total samples 4200

Recommended split scaffold

Recommended metric RMSE

[1] Wu, Zhenqin… See the full description on the dataset page: https://huggingface.co/datasets/mdrahmanshakil/MoleculeNet_Lipophilicity.