MolProp

Contents:

Introduction
Single Model Training
K-Fold Cross Validation
Ensemble Training

MolProp:

molprop
tests

MolProp

molprop
molprop.pyg_molgraph
View page source

molprop.pyg_molgraph

Classes

`MultiGraphData`
`PyGMolgraphDataset`	PyG dataset with attributed molecular graphs.

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© Copyright 2022, Jan G. Rittig, Malte Frank, Moritz Wedemeyer.

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