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Update pdb_get.py
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removing printing statements, and a "smi" variable that was not always instantiated creating an error
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Jgmedina95 authored Mar 1, 2024
1 parent 1dd4ea6 commit 8eb93f0
Showing 1 changed file with 4 additions and 6 deletions.
10 changes: 4 additions & 6 deletions mdagent/tools/base_tools/preprocess_tools/pdb_get.py
Original file line number Diff line number Diff line change
Expand Up @@ -194,12 +194,10 @@ def small_molecule_pdb(self, mol_str: str) -> str:
f"PDB file for {mol_str} successfully created and saved to {file_name}."
)
except Exception as e:
print(str(e))
print(e.__class__)
# print(
# "There was an error getting pdb. Please input a single molecule name."
# f"{mol_str},{mol_name}, {smi}"
# )
print(
"There was an error getting pdb. Please input a single molecule name."
f"{mol_str},{mol_name}"
)
return (
"There was an error getting pdb. Please input a single molecule name."
)
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