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

On Aug 7, 2019, at 13:08, Paolo Tosco wrote: > You can use > > Chem.MolFragmentToSmiles(mol, match) > > where match is a tuple of atom indices returned by GetSubstructMatch(). Note however that if only the atom indices are given then Chem.MolFragmentToSmiles() will include all bonds which

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

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 wrote: > > Dear rdkitters, > > I'm trying to find substructures (query molecules built from SMARTS) matching

[Rdkit-discuss] GetSubstructMatches() as smiles

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