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When i run in python:

import rdkit

from rdkit import Chem

from rdkit.Chem import AllChem

mol = Chem.MolFromSmiles('Oc1ccccc1N2C(=O)Nc3cc(ccc23)C(F)(F)F')

I get the following error:

Boost.Python.ArgumentError: Python argument types in

rdkit.Chem.rdmolfiles.MolFromSmiles(str)

did not match C++ signature:

MolFromSmiles(std::string SMILES, bool sanitize=True, boost::python::dict replacements={})

The installation of Boost (1.54) and Rdkit (2013_09_1) can be found in previous question:

RDKit Building Error.

Is anyone knows what is going wrong?

Thanks in advance.

Community
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e7lT2P
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1 Answers1

1

With rdkit 2022.9.4 the code in the question works as intended.

enter image description here

Vandan Revanur
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