FIX: removed dots from file formats in get_ligand_filetype (1567da22) · Commits · 钟慕尧 / deepchem

deepchem/feat/rdkit_grid_featurizer.py

+3 −3

Original line number	Diff line number	Diff line
		@@ -28,13 +28,13 @@ TODO(LESWING) add sanitization with rdkit upgrade to 2017.*
		def get_ligand_filetype(ligand_filename):
		"""Returns the filetype of ligand."""
		if ".mol2" in ligand_filename:
		return ".mol2"
		return "mol2"
		elif ".sdf" in ligand_filename:
		return "sdf"
		elif ".pdbqt" in ligand_filename:
		return ".pdbqt"
		return "pdbqt"
		elif ".pdb" in ligand_filename:
		return ".pdb"
		return "pdb"
		else:
		raise ValueError("Unrecognized_filename")