maeparser | schrodinger maestro files | Genomics library

I'm trying to build the C# wrappers for RDKit, but have been struggling to make progress. I've attempted two routes:

n.b. This question is long and unhelpful. Long story short use NuGet (see answer below).

The first one is found in https://github.com/rdkit/rdkit.

There are C# wrappers with build instructions in ./Code/JavaWrappers/csharp_wrapper found at: https://github.com/rdkit/rdkit/tree/master/Code/JavaWrappers/csharp_wrapper

My first attempt to compile the wrappers involved manually trying to build these. Following this README: https://github.com/rdkit/rdkit/blob/master/Code/JavaWrappers/csharp_wrapper/README

To build on Windows:

Since cmake doesn't know anything about C#, there's an unfortunate manual step involved in this.

• Make sure that the cmake configuration variable RDK_BUILD_SWIG_CSHARP_WRAPPER is set to ON.
• Run cmake to generate the solution file and open it in Visual Studio.
• Select the option to add an existing project and add $RDBASE/Code/JavaWrappers/csharp_wrapper/RDKit2DotNet.csproj
• Right click on the added project (named RDKit2DotNet) and add a dependency to RDKFuncs (this is the project that creates the C++ dll that the C# project needs)
• Build the RDKit2DotNet project.

Your bin directory ($RDBASE/Code/JavaWrappers/csharp_wrapper/bin/Release if you did a release build) now contains two DLLs: - RDKFuncs.dll is the C++ dll containing the RDKit functionality - RDKit2DotNet.dll contains the C# wrapper. To use the wrappers in your own projects, you should copy both dlls into your project directory and add a reference to RDKit2DotNet.dll

The directory RDKitCSharpTest contains a sample test project and some code that makes very basic use of the wrapper functionality.

To get cmake to run I updated the CMakeLists.txt to tell it how to find swig and to set RDK_BUILD_SWIG_CSHARP_WRAPPER ON as follows: