from kgcnn.data.datasets.MoleculeNetDataset2018 import MoleculeNetDataset2018
[docs]class LipopDataset(MoleculeNetDataset2018):
r"""Store and process 'Lipop' dataset from `MoleculeNet <https://moleculenet.org/>`_ database.
Class inherits from :obj:`MoleculeNetDataset2018` and downloads dataset on class initialization.
Compare reference:
`DeepChem <https://deepchem.readthedocs.io/en/latest/api_reference/moleculenet.html#lipo-datasets>`__ reading:
Experimental results of octanol/water distribution coefficient(logD at pH 7.4).
Description in DeepChem reads: 'Lipophilicity is an important feature of drug molecules that affects both
membrane permeability and solubility. The lipophilicity dataset, curated from ChEMBL database, provides
experimental results of octanol/water distribution coefficient (logD at pH 7.4) of 4200 compounds.'
Random or Scaffold splitting is recommended for this dataset.
References:
(1) Hersey, A. ChEMBL Deposited Data Set - AZ dataset; 2015. `<https://doi.org/10.6019/chembl3301361>`_
"""
[docs] def __init__(self, reload=False, verbose: int = 10):
r"""Initialize Lipop dataset.
Args:
reload (bool): Whether to reload the data and make new dataset. Default is False.
verbose (int): Print progress or info for processing where 60=silent. Default is 10.
"""
super(LipopDataset, self).__init__("Lipop", reload=reload, verbose=verbose)