Fixed import error (66133b0c) · Commits · 钟慕尧 / deepchem

deepchem/utils/vina_utils.py

+3 −2

Original line number	Diff line number	Diff line
		@@ -183,6 +183,7 @@ def prepare_inputs(protein: str,

		try:
		from rdkit import Chem
		from rdkit.Chem import AllChem
		from pdbfixer import PDBFixer
		from simtk.openmm.app import PDBFile
		except ModuleNotFoundError:
		@@ -217,8 +218,8 @@ def prepare_inputs(protein: str,
		# Optimize ligand
		if optimize_ligand:
		m = Chem.AddHs(m) # need hydrogens for optimization
		Chem.AllChem.EmbedMolecule(m)
		Chem.AllChem.MMFFOptimizeMolecule(m)
		AllChem.EmbedMolecule(m)
		AllChem.MMFFOptimizeMolecule(m)

		if pdb_name:
		Chem.rdmolfiles.MolToPDBFile(p, '%s.pdb' % (pdb_name))