scikit-fingerprints/MoleculeNet_Lipophilicity

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