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
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.
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
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
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