Loading deepchem/splits/splitters.py +2 −1 Original line number Diff line number Diff line Loading @@ -388,8 +388,9 @@ class ScaffoldSplitter(Splitter): else: scaffolds[scaffold].append(ind) # Sort from largest to smallest scaffold sets scaffolds = {key: sorted(value) for key, value in scaffolds.items()} scaffold_sets = [scaffold_set for (scaffold, scaffold_set) in sorted(scaffolds.items(), key=lambda x: -len(x[1]))] sorted(scaffolds.items(), key=lambda x: (len(x[1]), x[1][0]), reverse=True)] train_cutoff = frac_train * len(dataset) valid_cutoff = (frac_train + frac_valid) * len(dataset) train_inds, valid_inds, test_inds = [], [], [] Loading Loading
deepchem/splits/splitters.py +2 −1 Original line number Diff line number Diff line Loading @@ -388,8 +388,9 @@ class ScaffoldSplitter(Splitter): else: scaffolds[scaffold].append(ind) # Sort from largest to smallest scaffold sets scaffolds = {key: sorted(value) for key, value in scaffolds.items()} scaffold_sets = [scaffold_set for (scaffold, scaffold_set) in sorted(scaffolds.items(), key=lambda x: -len(x[1]))] sorted(scaffolds.items(), key=lambda x: (len(x[1]), x[1][0]), reverse=True)] train_cutoff = frac_train * len(dataset) valid_cutoff = (frac_train + frac_valid) * len(dataset) train_inds, valid_inds, test_inds = [], [], [] Loading
