Merge pull request #1762 from deepchem/splitter_fixes (d5fad270) · Commits · 钟慕尧 / deepchem

deepchem/splits/splitters.py

+2 −1

Original line number	Diff line number	Diff line
		@@ -852,6 +852,7 @@ class ScaffoldSplitter(Splitter):

		def split(self,
		dataset,
		seed=None,
		frac_train=.8,
		frac_valid=.1,
		frac_test=.1,
		@@ -887,7 +888,7 @@ class ScaffoldSplitter(Splitter):
		log("About to generate scaffolds", self.verbose)
		for ind, smiles in enumerate(dataset.ids):
		if ind % log_every_n == 0:
		log(f"Generating scaffold {ind} {data_len}", self.verbose)
		log("Generating scaffold %d/%d" % (ind, data_len), self.verbose)
		scaffold = generate_scaffold(smiles)
		if scaffold not in scaffolds:
		scaffolds[scaffold] = [ind]