Re: [Rdkit-discuss] Get original SMILES from molecule

2022-12-14 Thread Paul Emsley
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

[Rdkit-discuss] Get original SMILES from molecule

2022-12-14 Thread Thomas
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