Re: [Rdkit-discuss] GetSubstructMatches() as smiles

[Paolo T. <pao...@gm...>]

Hi Mel,

You can use

Chem.MolFragmentToSmiles(mol, match)

where match is a tuple of atom indices returned by GetSubstructMatch().

Cheers,
p.

> On 7 Aug 2019, at 11:36, Melissa Adasme <mel...@gm...> wrote:
> 
> Dear rdkitters,
> 
> I'm trying to find substructures (query molecules built from SMARTS) matching my molecules (SMILES). I found the GetSubstructMatches() method which works pretty well returning the indices of matching atoms in my molecule. 
> 
> I wonder if there is a way to directly obtain the SMILES of the found substructures instead of the atom indexes or maybe a way to transform the indexes to smiles?
> 
> Many thanks in advance!
> Mel
> 
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