traceld / rdkit-csharp-wrapper

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

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 x86 and 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.

rdkit-csharp-wrapper's Issues

32bit fails to run

I built a library that references your library, and unit testing went fine (using Any CPU). However, when I attempted to deploy the library to Excel 32bit it fails. If I go back to kazuyaujihara's original build it again functions. It looks like your version only targets x64 but your project says "Supports Windows 10 x86 and x64 and Windows 11 x64." Do you plan to build for x86 too?