rdkit-csharp-wrapper

C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.

Usage

• Create a new .NET project targeting net6.0.
• Add the package from nuget.
• Build your project.
• Hopefully everything works 🙂 (assuming you're running on a supported system).

See the examples folder for example project(s).

Currently supported operating systems

Windows

• Supports Windows 10 x64 and Windows 11 x64.
• Tested on Win 10 and Win 11 21H2 (OS Build 22000.613).

Linux

• Supports x64 Linux.
• Currently tested distros:
  • Debian GNU/Linux 11 (bullseye): 5.10.16.3-microsoft-standard-WSL2
  • Ubuntu 18.04.5 LTS: 5.10.16.3-microsoft-standard-WSL2
  • Other distros should work but you might find some packages need to first be installed.
    • I will be testing (and adding support for, if changes are needed) the package on more distros as time permits.

macOS

• Supports ARM64 (Apple Silicon) Monterey.
• I sadly do not own an Intel Mac to be able to provide x64 binaries and test them.
  • I will look into GitHub Actions/Azure Pipelines in the future for this but can't guarantee success.

Release info

• RDKit: Release_2021_09_4
• dotnet: targets net6.0 (built using .NET SDK 6.0.202)
• SWIG: 3.0.12
• Boost: boost_1_74_0-msvc-14.2 (Win), boost 1.74.0 (linux), boost 1.79.0 (macOS)
• Cairo: 1.16.0
• libpng: 1.6.37
• pixman: 0.40.0
• zlib: 1.2.11

Known issues and limitations

• Using gzstream results in an exception on Linux and macOS.

Acknowledgements

kazuyaujihara/build-rdkit (https://github.com/kazuyaujihara/build-rdkit) repository was of great help when building the package.