Closed kienerj closed 2 years ago
Describe the bug
When loading a molecule from a standard inchi string, each atoms GetImplicitValence() is 0.
Loading the same molecule from smiles gives correct implicit valence.
To Reproduce
m = Chem.MolFromInchi('InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3') for atom in m.GetAtoms(): print (atom.GetImplicitValence())
prints only 0.
m = Chem.MolFromSmiles('OC1=CC=C(C=C1OC)C=O') for atom in m.GetAtoms(): print (atom.GetImplicitValence())
prints actually implicit valence
Expected behavior Same as when loading from smiles or molblock which both work as expected
Configuration (please complete the following information):
OK, I see that with inchi, Hs are explicit so it does make sense but at first it entirely confusing as the SMILES and inchi come from the same source or shall I say same drawing without any explicit Hs.
Describe the bug
When loading a molecule from a standard inchi string, each atoms GetImplicitValence() is 0.
Loading the same molecule from smiles gives correct implicit valence.
To Reproduce
prints only 0.
prints actually implicit valence
Expected behavior Same as when loading from smiles or molblock which both work as expected
Configuration (please complete the following information):