coordgenlibs | Schrodinger-developed 2D Coordinate Generation | Video Game library
kandi X-RAY | coordgenlibs Summary
kandi X-RAY | coordgenlibs Summary
This is Schrödinger, Inc's 2D coordinate generation. It was formerly proprietary code, but is now released under the BSD license. The emphasis of these algorithms are on quality of 2D coordinates rather than speed of generation. The algorithm distinguishes itself from many others by doing well with both macrocycles and metal complexes. It also does extremely well on typical drug-like small molecules, and has been validated on millions of compounds. Schrodinger intends to continue to contribute to this code as it still uses it inside its products, but will also be happy if others contribute pull-requests when there are improvements they would like to make. We'll also be happy to hear bug reports or feature requests from use of this code, though make no guarantee on our ability to process these.
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QUESTION
I'm trying to build the C# wrappers for RDKit, but have been struggling to make progress. I've attempted two routes:
n.b. This question is long and unhelpful. Long story short use NuGet (see answer below).
Attempt One Docs from RDKit /Code/JavaWrappers/csharp_wrapperThe first one is found in https://github.com/rdkit/rdkit.
There are C# wrappers with build instructions in ./Code/JavaWrappers/csharp_wrapper found at: https://github.com/rdkit/rdkit/tree/master/Code/JavaWrappers/csharp_wrapper
My first attempt to compile the wrappers involved manually trying to build these. Following this README: https://github.com/rdkit/rdkit/blob/master/Code/JavaWrappers/csharp_wrapper/README
To build on Windows:Since cmake doesn't know anything about C#, there's an unfortunate manual step involved in this.
- Make sure that the cmake configuration variable RDK_BUILD_SWIG_CSHARP_WRAPPER is set to ON.
- Run cmake to generate the solution file and open it in Visual Studio.
- Select the option to add an existing project and add $RDBASE/Code/JavaWrappers/csharp_wrapper/RDKit2DotNet.csproj
- Right click on the added project (named RDKit2DotNet) and add a dependency to RDKFuncs (this is the project that creates the C++ dll that the C# project needs)
- Build the RDKit2DotNet project.
Your bin directory ($RDBASE/Code/JavaWrappers/csharp_wrapper/bin/Release if you did a release build) now contains two DLLs: - RDKFuncs.dll is the C++ dll containing the RDKit functionality - RDKit2DotNet.dll contains the C# wrapper. To use the wrappers in your own projects, you should copy both dlls into your project directory and add a reference to RDKit2DotNet.dll
The directory RDKitCSharpTest contains a sample test project and some code that makes very basic use of the wrapper functionality.
To get cmake
to run I updated the CMakeLists.txt to tell it how to find swig and to set RDK_BUILD_SWIG_CSHARP_WRAPPER ON
as follows:
ANSWER
Answered 2019-Nov-13 at 11:05Never did manage manually compile the RDKit DotNet Wrapper.
However I did find a NuGet package for an old version that did what I need it to:
https://www.nuget.org/packages/RDKit2DotNet/2017.9.1-alpha1
Install-Package RDKit2DotNet -Version 2017.9.1-alpha1
Update
There is now a newer version which works perfectly:
https://www.nuget.org/packages/RDKit.DotNetWrap/
Install-Package RDKit.DotNetWrap -Version 0.2019033.1
QUESTION
I have followed the steps described here: https://github.com/bp-kelley/rdkit-csharp to try and create RDKits C# Wrappers.
...ANSWER
Answered 2019-May-11 at 12:49Try changing your cmake call to this:
cmake -G "Visual Studio 16 2019" -A x64 ... [rest of your CMake options] ...
Here is the documentation for the different platform names (architectures) you can use with VS 2019.
As the error message in your question suggests, CMake used to support specifying Win64
along with the Visual Studio version, like this: "Visual Studio 15 2017 Win64"
. However, they have stopped supporting that as of Visual Studio 16 2019, forcing us to use the -A x64
approach.
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