Hi All,
I'd appreciate any insight on what I'm doing wrong. I'm trying to save an
rdSubstructLibrary. with library.toStream(). When library is empty I can
save the library with library.toStream(), however when I've added molecule
to the library, I get this error message.
UnicodeDecodeError: 'utf-8' codec can't decode byte 0xe0 in position 121:
invalid continuation byte
Example code below. Any suggestions would be appreciated.
Thanks,
Pat
#!/usr/bin/env python
import sys
from rdkit import Chem
from rdkit.Chem import rdSubstructLibrary
smiles_list = ["C","CC","CCC","CCCC","CCCCC"]
mol_list = [Chem.MolFromSmiles(x) for x in smiles_list]
library =
rdSubstructLibrary.SubstructLibrary(rdSubstructLibrary.CachedSmilesMolHolder(),
rdSubstructLibrary.PatternHolder())
# Error when molecules are added
# If the two lines below are commented, everything works
for mol in mol_list:
library.AddMol(mol)
# -----------------------------
with open("out.sslib","w") as f:
library.ToStream(f)
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