Results of testing the command-line interface against the MoleculeNet benchmark
@skrsna It turns out that the scaffold split based on MurckoDecompose is still different from the one based on MurckoScaffoldSmiles. I've added an argument scaffold_func to the functions of ScaffoldSplitter so that it can be compatible with the two types of scaffold split.
MurckoDecomposeis still different from the one based onMurckoScaffoldSmiles. I've added an argumentscaffold_functo the functions ofScaffoldSplitterso that it can be compatible with the two types of scaffold split.