Dear Jean-Marc,
I am not entirely sure I understand what you mean with "insert atom data
inside of a chain". There are a number of proprietary extensions of
smiles, such as e.g. CXSMILES
https://docs.chemaxon.com/display/docs/chemaxon-extended-smiles-and-smarts-cxsmiles-and-cxsmarts.md
that offer various additional options. To some extent, CXSMILES are
supported by RDKit:
https://www.rdkit.org/docs/RDKit_Book.html#cxsmiles-cxsmarts-extensions
Hope ths helps,
Nils
Am 13.06.2022 um 14:30 schrieb Jean-Marc Nuzillard:
Dear all,
About mol = Chem.MolFromSmiles(smi), I would like to know
whether the atoms indexes in mol follow always exactly the apparition
order of
the atoms in smi.
Are there extensions of the SMILES format that would allow one to insert
atom data inside of a chain? If yes, where could I find
details about these extensions?
Best,
Jean-Marc Nuzillard
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