Using rdReducedGraphs.GenerateMolExtendedReducedGraph() on RDKit mols obtained from certain SMILES (e.g. "O=C(OC3c1nccnc1C(=O)N3c2ncc(Cl)cc2)N4CCN(C)CC4") throws the following error: getNumImplicitHs() called without preceding call to calcImplicitValence()
I tried removing sanitization/keeping hydrogens on conversion to mol, using Kekulized SMILES, mol.UpdatePropertyCache(), Chem.SanitizeMol()... but all I got were different errors, such as: - Can't kekulize mol - RingInfo not initialized I was finally able to solve all the errors by calling Chem.AddHs(mol) for all mols prior to calculation of the reduced graph. -- *Rafael da Fonseca Lameiro* PhD Student - Medicinal and Biological Chemistry Group (NEQUIMED) São Carlos Institute of Chemistry - University of São Paulo - Brazil [image: orcid logo 16px] https://orcid.org/0000-0003-4466-2682
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