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
Is there a way to get the SMILES used to generate the molecule (NOT the
canonical one)?
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
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