NCDK: The Chemistry Development Kit ported to C#

NCDK is .NET port of the Chemistry Development Project (CDK). Functionality is provided for many areas in cheminformatics.

NCDK is covered under LGPL v2.1. The modules are free and open-source and is easily integrated with other open-source or in-house projects.

The current release is based on CDK 2021-01-31 snapshot.

Getting Started

Most of codes are written in C#. You can learn NCDK from CDK documents, NCDKTests and NCDKDisplayTests project.

• NCDK -- Core module of NCDK.
• NCDK.Display -- Depiction module of NCDK. It is based on WPF.
• NCDK.RDF --- RDF functions.
• NCDK.Legacy --- Legacy modules.
• NCDK.Tests -- Unit tests for NCDK.
• NCDK.DisplayTests -- Unit tests for NCDK.Display.
• NCDK.RDFTests --- Unit test for NCDK.RDF.
• NCDK.LegacyTests --- Unit test for NCDK.Legacy.
• MolViewer -- MOL file viewer, which can depict SMILES. It includes WPF control to show molecular/reaction.
• Documentation -- Sandcastle Help File Builder project.

Build from Command Line

Windows: Open Developer Command Prompt for VS 2022, and launch BuildAll.bat.

Linux (.NET): To build NCDK.dll, launch dotnet build --framework netstandard2.0 in NCDK directory.

Test from Command Line

Windows: Launch vstest.console.exe NCDK.Tests\bin\Release\net5.0\NCDK.Tests.dll and vstest.console.exe NCDK.DisplayTests\bin\Release\NCDK.DisplayTests.dll.

Linux: Launch dotnet build to build assemblies and copy libinchi.so.#.## to output directory of NCDK.Tests, and make a link of libinchi.so to the libinchi.so.#.##. And then, launch dotnet test in NCDK.Tests directory to test it.

NuGet Packages

• NCDK -- for .NET Standard 2.0 and .NET 7.0. InChI features work only on Intel-based Windows or Intel-based Linux system.
• NCDK.Display -- for .NET Framework 4.8.

Copyright (c) 2016-2023 Kazuya Ujihara