On 14/12/2022 17:37, Thomas wrote:
Is there a way to get the SMILES used to generate the molecule (NOT
the canonical one)?
Not as far as I know.
If I generate a molecule from a SMILES, a call to GetAtoms() returns
the atoms in the order of the input SMILES. I'd like to retrieve that
SMILES, so I can play with it using the info from GetAtoms or
GetBonds. Is that possible?
after you create your mol, add a property:
mol = Chem.MolFromSmiles(smiles)
mol.SetProp("SMILES", smiles)
then use
mol.GetProp("SMILES")
when you need it later.
Paul.
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