Thanks, Greg!
Jean-Marc
Le 14/06/2022 à 07:50, Greg Landrum a écrit :
Hi Jean-Marc,
The question about atom data was answered elsewhere by Nils, but on
atom ordering:
On Mon, Jun 13, 2022 at 2:50 PM Jean-Marc Nuzillard
wrote:
About mol = Chem.MolFromSmiles(smi), I would like to kno
Hi Jean-Marc,
The question about atom data was answered elsewhere by Nils, but on atom
ordering:
On Mon, Jun 13, 2022 at 2:50 PM Jean-Marc Nuzillard <
jm.nuzill...@univ-reims.fr> wrote:
>
> About mol = Chem.MolFromSmiles(smi), I would like to know
> whether the atoms indexes in mol follow always
Dear Nils,
thank you for pointing out the existence CXSMILES.
In CXSMILES, the SMILES is written first and is followed by atom data.
This is not what I had in mind first but this is ok for me.
The good point is that the ad hoc reader and writer are already
available through rdkit.
Best regards
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
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
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