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catch rdkit ModuleNotFoundError #176

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Merged
amcadmus merged 1 commit into from
Jul 26, 2021
Merged

catch rdkit ModuleNotFoundError #176

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9 changes: 6 additions & 3 deletions dpdata/rdkit/utils.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,8 @@
from rdkit import Chem
from rdkit.Chem import AllChem
try:
from rdkit import Chem
from rdkit.Chem import AllChem
except ModuleNotFoundError:
pass
import numpy as np

def mol_to_system_data(mol):
Expand Down Expand Up @@ -105,4 +108,4 @@ def combine_molecules(mols):
mols[0].AddConformer(conf, assignId=True)
return mols[0]
else:
raise ValueError("molecules are not of the same topology.")
raise ValueError("molecules are not of the same topology.")