Re: [Rdkit-discuss] Putting together kekulization and reactions

2016-12-07 Thread Greg Landrum
Hi Nitzan, I'm not sure that this the 100% best solution to the problem, but you can do something like the following: In [10]: m = Chem.MolFromSmiles('c1c1') In [11]: Chem.Kekulize(m) In [16]: rxn =

[Rdkit-discuss] Putting together kekulization and reactions

2016-12-07 Thread Nitzan Tzanani
Hi, I am using rdkit to emulate fragmentation of molecules, and it is working great. While working with opening of aromatic rings, it seems to me that it would be simpler to work on the molecule after it was kekulized. My question is: how do I write a reaction on a kekulized molecule. For