Here we make RDKit parsable SMILES based on the NBO connectivity and ligand charges from DFT calculations . To get an idea of the quality of these SMILES, we compare these SMILES to the SMILES available through the CSD. However, as mentioned above these SMILES tend to not be parsable by RDKit. Therefore we put these SMILES through a series of fixing-steps in order to get a sanity check of the obtained SMILES.