Hi all, I have a SMILES list containing 251 SMILES strings (collected from a csv file) which I needed to convert to mol files because Open Babel is not doing its job in adding explicit Hs in batches before being converted to .sdf so I can process the molecules in rdkit and PyRx. So I am trying to use RDKit as an alternative to generate what I need.
I used the following: from rdkit import Chem from rdkit.Chem import rdmolfiles suppl_smiles = [] temp = Chem.SmilesMolSupplier('directory/filename.smi',delimiter='\t',titleline=False) y = len(temp) for x in range (y): suppl_smiles.append(temp) temp2 = suppl_smiles[x] temp3 = Chem.MolFromSmiles(temp2) The one in highlight always returns the following: TypeError: No registered converter was able to produce a C++ rvalue of type class std::basic_string<wchar_t,struct std::char_traits<wchar_t>,class std::allocator<wchar_t> > from this Python object of type SmilesMolSupplier I have been looking in GitHub, Source Forge, and other fora regarding batch conversion of smiles to mol files (I only encountered sdf containing multiple molecules to smiles which I already figured out) but I have not seen using MolFromSmiles using calling the tuple index as an object. I'd appreciate your help. Thank you. Joanna
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