Re: [Rdkit-discuss] Difference in Python / C# wrapper versions

2015-01-02 Thread Bob Funchess
-discuss] Difference in Python / C# wrapper versions Hi Bob, On Tue, Dec 30, 2014 at 8:42 PM, Bob Funchess wrote: We’re using the C# wrappers to RDKit for an enumeration engine and we have run into an issue with stereochemistry in RDKit. The basic problem is that when we use a reaction which

Re: [Rdkit-discuss] Difference in Python / C# wrapper versions

2015-01-01 Thread Greg Landrum
Hi Bob, On Tue, Dec 30, 2014 at 8:42 PM, Bob Funchess wrote: > > > We’re using the C# wrappers to RDKit for an enumeration engine and we have > run into an issue with stereochemistry in RDKit. > > > > The basic problem is that when we use a reaction which adds a stereocenter > to a molecule, chi

[Rdkit-discuss] Difference in Python / C# wrapper versions

2014-12-30 Thread Bob Funchess
Hi all, We’re using the C# wrappers to RDKit for an enumeration engine and we have run into an issue with stereochemistry in RDKit. The basic problem is that when we use a reaction which adds a stereocenter to a molecule, chirality at carbons that were present in the reactants is kept, but ch