RDKit for .NET Framework

NuGet package is available at https://www.nuget.org/packages/RDKit.DotNetWrap/.

Example code is in RDKit2DotNet.Example directory.

Newest NuGet package was built using the following versions.

• RDKit Release_2019.09.1
• Boost 1.70.0
• Eigen 3.3.7
• zlib 1.2.11
• Python 3.6.8
• CMAKE 3.15.5
• SWIG 4.0.1
• NuGet 5.3.1
• Visual Studio 2017

How to Build

• Use Windows 10 (x64).
• Install Visual Studio 2017 enabling C++ and C#.
• Install CMAKE and add the directory to PATH.
• Install Python into default folder enabling pip using offical installer. If you build for x86, Python for 32-bit is also required to install.
• Download the following source codes and extract them into each directory.
  • RDKit to rdkit-Release_####_##_#
  • Boost to boost_#_##_#
  • Eigen3 to eigen-eigen-############
  • zlib to zlib-#.#.##
• Customize custom-dir.bat file according to where above dependencies are installed.
• Set PYTHONVERSION variable like the following if you specify Python's version.
  • set PYTHONVERSION=Python36
• Install SWIG, ie, extract SWIG distributalbe and add the directory to PATH if you build for .NET Framework.

Build for Python

• Open 'Developer Command Prompt for VS 2017'.
• Execute build-rdkit-python.bat.
• set BUILDPLATFORM=x86 before execution above if you build for 32-bit. (32-bit build fails several python tests.)

Build for .NET Framework and create NuGet package

• Install Python both x86 and x64 version. They are assumed to be installed in default folder, ie, %LOCALAPPDATA%\Programs\Python\Python##-32 and %LOCALAPPDATA%\Programs\Python\Python##.
• Open 'Developer Command Prompt for VS 2017'.
• Execute build-csharp-all.bat.
  • Procedure to build them step by step is described below.

Build assembly

• Open 'Developer Command Prompt for VS 2017'.
• Execute set BUILDPLATFORM=x64 or set BUILDPLATFORM=x86.
• Execute set-envs.bat.
• Execute make-zlib.bat.
• Execute make-boost.bat.
• Execute python build-rdkit-csharp.py.
• Close 'Developer Command Prompt for VS 2017'.
• C# project file is created in (RDKit-directory)/Code/JavaWrappers/csharp_wrapper/RDKit2DotNet.csproj.
• Modify the project's codes or customize build-rdkit-csharp.py if required.
• To execute RDKit2DotNet.dll, do the followings.
  • Add the directory containing Boost DLLs built in make-boost.bat to Path , or copy all Boost DLLs into the same directory of RDKFuncs.dll.
  • Set environmental variable RDBASE proper value if necessary.

Build NuGet package

• Build assemblies for both x64 and x86 according to above procedure.
• Execute set-envs.bat.
• Execute build-nuget-csharp.py.
• NuGet package is created as (RDKit-directory)/Code/JavaWrappers/csharp_wrapper/RDKit.DotNetWrap.#.#.#.nupkg.