Shifted rdkit import (ff80c2d6) · Commits · 钟慕尧 / deepchem

deepchem/feat/molecule_featurizers/mat_featurizer.py

+10 −5

Original line number	Diff line number	Diff line
		@@ -4,11 +4,11 @@ from deepchem.utils.typing import RDKitMol, RDKitAtom
		import numpy as np
		from typing import Tuple
		from dataclasses import dataclass
		try:
		from rdkit.Chem import AllChem
		from rdkit import Chem
		except:
		raise ModuleNotFoundError('This class requires RDKit to be installed.')
		# try:
		# from rdkit.Chem import AllChem
		# from rdkit import Chem
		# except:
		# raise ModuleNotFoundError('This class requires RDKit to be installed.')


		@dataclass
		@@ -73,6 +73,11 @@ class MATFeaturizer(MolecularFeaturizer):
		mol: RDKitMol
		A processed RDKitMol objeect which is embedded, UFF Optimized and has Hydrogen atoms removed. If the former conditions are not met and there is a value error, then 2D Coordinates are computed instead.
		"""
		try:
		from rdkit.Chem import AllChem
		from rdkit import Chem
		except:
		raise ModuleNotFoundError('This class requires RDKit to be installed.')
		try:
		mol = Chem.AddHs(mol)
		AllChem.EmbedMolecule(mol, maxAttempts=5000)