Re: [Rdkit-devel] Rethinking the RDKit's implicit hydrogen handling

Gianluca 's plan is better. I think step 5 can be the step where depreciated methods exist but they are redirecting to the new methods if this is possible, otherwise there have to be removed. The key point to the whole plan is to give users the time to update their code. Regards, Christos Sent f

[Rdkit-devel] Charged atoms in SMARTS and SMILES

arts(m).replace("&". "") >>> m1 = Chem.MolFromSmiles(smiles) >>> print Chem.MolToSmiles(m1) O=[O+]-[O-] Regards, Christos Christos Kannas Researcher Ph.D Student Mob (UK): +44 (0) 7447700937 Mob (Cyprus): +357 9

Re: [Rdkit-devel] Charged atoms in SMARTS and SMILES

Hi Greg, I want to compare reactant templates and product templates to reactant templates. I know its not robust and it will fail in some cases, but I have to find a working solution at least for most of the cases. Regards, Christos Christos Kannas Researcher Ph.D Student Mob (UK): +44 (0