Commit ff80c2d6 authored by Atreya Majumdar's avatar Atreya Majumdar Committed by atreyamaj
Browse files

Shifted rdkit import

parent e0e7de34
......@@ -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)
......
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment