from kgcnn.data.datasets.MoleculeNetDataset2018 import MoleculeNetDataset2018
[docs]class FreeSolvDataset(MoleculeNetDataset2018):
r"""Store and process 'FreeSolv' 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#freesolv-dataset>`__ reading:
Experimental and calculated hydration free energy of small molecules in water.
Description in DeepChem reads: 'The FreeSolv dataset is a collection of experimental and calculated hydration
free energies for small molecules in water, along with their experiemental values. Here, we are using a modified
version of the dataset with the molecule smile string and the corresponding experimental hydration free energies.'
Random splitting is recommended for this dataset.
References:
(1) Lukasz Maziarka, et al. Molecule Attention Transformer.
NeurIPS 2019 arXiv:2002.08264v1 [cs.LG].
(2) Mobley DL, Guthrie JP. FreeSolv: a database of experimental and calculated hydration free energies,
with input files. J Comput Aided Mol Des. 2014;28(7):711-720. doi:10.1007/s10822-014-9747-x
"""
[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(FreeSolvDataset, self).__init__("FreeSolv", reload=reload, verbose=verbose)