Re: [Rdkit-discuss] How to calculate Tanimoto similarity score between reactions

2020-06-10 Thread Francois Berenger
On 10/06/2020 13:11, 丁邵珍 wrote: Hi, I want to calculate Tanimoto similarity score of two reactions ('CCCO>>CCC=O', 'CC(O)C>>CC(=O)C'), I found all methods of Tanimoto similarity score calculation are for compounds. Could you please tell me how to calculate the Tanimoto similarity score of

[Rdkit-discuss] trying to figure out what an rdkit warning means

2020-06-10 Thread Bennion, Brian via Rdkit-discuss
Hello, Below I show a smiles string from MOE and the smiles string calculated from RDKit and the InChI string calculated by RDkit(2020_1). The error on conversion to inchi string is confusing me after entering both smiles strings into a viewer I don't see any undefined stereo center.

Re: [Rdkit-discuss] Scalability of Postgres cartridge

2020-06-10 Thread Ivan Tubert-Brohman
Thank you everyone for the suggestions. For now I don't have immediate plans to adopt the cartridge but it's good to know these things when the time comes. Best, Ivan On Mon, Jun 8, 2020 at 6:49 PM Finnerty, Jim via Rdkit-discuss < rdkit-discuss@lists.sourceforge.net> wrote: > If you have a

Re: [Rdkit-discuss] SMART reaction for closing rings

2020-06-10 Thread Shani Levi
Thank you so much! It helps me a lot On Tue, Jun 9, 2020 at 6:24 PM Greg Landrum wrote: > Hi Shani, > > If you have mapped atoms in the reactants that are not in the products, > those end up being removed > > I'm not sure exactly what reaction you're trying to do, but I think you > want