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

> Note that I also explicitly neutralized the carbocation in the products. > Otherwise the +1 from the reactants would be carried over. > > -greg > > > On Tue, Jun 9, 2020 at 4:42 PM Shani Levi wrote: > >> Hello, >> I'm interested in using AllChem.ReactionFromSmarts

[Rdkit-discuss] SMART reaction for closing rings

Hello, I'm interested in using AllChem.ReactionFromSmarts to predict product for a specific reaction. For example, I want to describe the reaction between double bonds and a carbo-cations. *I tried: * rxn = AllChem.ReactionFromSmarts("([C:1]=[C:2].[*:3][*+:4])>>[*:1][*:4]") m1 =

[Rdkit-discuss] Categorizing carbocations

Hi everyone, I'm looking for a way to categorize different types of carbocations (primary, secondary and tertiary) using RDKit. my input is a smile string, and each smile has a formal charge of +1 (only one carbon is charged), so my goal is categorizing the carbocations to groups according to

[Rdkit-discuss] create a cations

Hi, I would like to create a carbocation "database" from my existing database of unsaturated molecules. The idea is as follows: For each double bond, I would like to attach one Hydrogen, for each carbon in the double bond. So for example, if I have a molecule with one double bond, I will end up