myApp

Instruction to Build Application using RDKit.DotNetWrap

Step by Step

mkdir new_app
cd new_app
mkdir new_app
cd new_app
dotnet new console
dotnet add package RDKit.DotNetWrap --version ${VERSION_OF_NUGET_PACKAGE}

Edit Program.cs.

using System;
using GraphMolWrap;
var smiles = "c1ccccc1C";
var mol = RWMol.MolFromSmiles(smiles);
var re_smi = RDKFuncs.MolToSmiles(mol);
Console.WriteLine($"Hello toluene, {re_smi}.");

dotnet build
bin/Debug/${YOUR_DOTNET_VERSION}/new_app

• Above prints below.

Hello toluene, Cc1ccccc1.

• If your are using .NET Standard on Linux, setting LD_LIBRARY_PATH is required.

cd bin/Debug/${YOUR_DOTNET_VERSION}
LD_LIBRARY_PATH=./runtimes/linux-x64/native:$LD_LIBRARY_PATH ./new_app

See create_and_run.bat for Windows or bash create_and_run.sh for Linux.

via Docker

At first place NuGet package here, and then do below. NuGet package is available on https://www.nuget.org/packages/RDKit.DotNetWrap/.

docker build --tag IMAGE_NAME -f Dockerfile .
docker run IMAGE_NAME

Appendix

Register local repository like below.

dotnet nuget add source /nuget-repo-directory --name local-repo