Re: [Rdkit-discuss] Unwanted explicit Hs

2023-04-29 Thread Wim Dehaen
THe reason for this is that it will prevent ambiguities due to nonstandard, higher valences. Because of this, it is not possible to infer the implicit hydrogen count, so it must be specified explicitly. For S and P the standard valence would be 2 and 3 respectively, just like for O and N. But S has

[Rdkit-discuss] Unwanted explicit Hs

2023-04-29 Thread Thomas
I am not a chemist, so it can be a silly question, but I am interested in the logic behind it, also because other libraries (like OpenBabel) behave differently. Why sometimes RDKit writes hydrogens explicitly? mol = rdkit.MolFromSmiles('CCS=O', sanitize=False) rdkit.MolToSmiles(mol) 'CC[SH]=O' T