Re: [Rdkit-discuss] Putting Recursive SMARTS in reactions

Hi Nitzan, On Wed, Dec 6, 2017 at 5:12 PM, Nitzan Tzanani wrote: > > I am trying to write a RDkit reaction, using Recursive SMARTS to better > define the atoms participating in the reaction. > > For example, in this fragmentation reaction: > > rxn =

[Rdkit-discuss] Putting Recursive SMARTS in reactions

Hello to all, I am trying to write a RDkit reaction, using Recursive SMARTS to better define the atoms participating in the reaction. For example, in this fragmentation reaction: rxn = AllChem.ReactionFromSmarts('[C:1][O:2][C:3]>>[C:1].[O:2]=[C:3]') I would like for [C:1] to define the carbon

Re: [Rdkit-discuss] RDKit and Binder

I don't have direct experience with RDKit and binder but I would guess that the recommended way would be to use conda in binder (default is pip) and add rdkit in channels and rdkit in dependencies in environment.yml. Example:

[Rdkit-discuss] RDKit and Binder

has anyone experience sharing RDKit scripts using https://mybinder.org/ ? If so, could you share an example? Best regards, Jan -- Check out the vibrant tech community on one of the world's most engaging tech sites,