Re: [Rdkit-discuss] RDKit "cannot create mol from SMILE" error

This all explains a lot. Thanks very much, Brian and Peter! On Wed, Jan 18, 2017 at 6:05 PM, Peter S. Shenkin wrote: > In addition to Brian's observation, there is also a "C1" early in the > SMILES, but no corresponding X1 to make a ring bond before or after it. > > It

[Rdkit-discuss] adding custom number of explicit H to specified non-hydrogen atoms

Dear RDKit Community, By default H atoms are not explicit in the molecular graph and because of that the substructure matching is ignoring them when searching for substructures. It is possible to use Chem.AddHs(mol) to add explicit hydrogens to all atoms in the molecule and then perform