C# Wrapper for the RDKit C++ cheminformatics library with support for Windows, Linux and macOS.
- 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).
- Supports Windows 10 x64 and Windows 11 x64.
- Tested on Win 10 and Win 11 21H2 (OS Build 22000.613).
- 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.
- 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.
- 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
- Using
gzstreamresults in an exception on Linux and macOS.
kazuyaujihara/build-rdkit (https://github.com/kazuyaujihara/build-rdkit) repository was of great help when building the package.