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fix another typo
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ale94mleon committed Jul 19, 2022
1 parent ea79b86 commit d3d234c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion moldrug/utils.py
Original file line number Diff line number Diff line change
Expand Up @@ -748,7 +748,7 @@ class Local:
def __init__(self, mol:Chem.rdchem.Mol, crem_db_path:str, costfunc:object, grow_crem_kwargs:dict = {}, costfunc_kwargs:dict = {}) -> None:
self.mol = mol
self.InitIndividual = Individual(Chem.MolToSmiles(self.mol), self.mol, idx = 0)
if self.InitIndividual.pdbqt:
if not self.InitIndividual.pdbqt:
raise Exception(f"For some reason, it was not possible to create the class Individula was not able to create a pdbqt from the seed_smiles. Consider to check the validity of the SMILES string!")
self.crem_db_path = crem_db_path
self.grow_crem_kwargs = grow_crem_kwargs
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