shell.nix


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with import <nixpkgs> { };
let
  R-packages = rWrapper.override { packages = with rPackages; [ ggplot2 caret ]; };
  openbabel = stdenv.mkDerivation {

    name = "openbabel-ruby";

    src = fetchurl {
      url = "https://github.com/openbabel/openbabel/releases/download/openbabel-3-1-1/openbabel-3.1.1-source.tar.bz2";
      sha256 = "puyDgdWeoypLJByLH715mstSvpSrZM29clBvtOInDmg=";
    };

    #outputs = [ "lib" ];

    buildInputs = [
      # openbabel
      cmake
      ruby
      swig
      boost
      zlib
      libxml2
      cairo
      eigen
      pkg-config
      pcre
    ];

    configurePhase = ''
      cmake . -DWITH_MAEPARSER=OFF -DWITH_JSON=OFF -DBUILD_GUI=OFF -DENABLE_TESTS=OFF -DRUN_SWIG=ON -DBINDINGS_ONLY=ON -DRUBY_BINDINGS=ON -DMINIMAL_BUILD=ON -DOPTIMIZE_NATIVE=ON -DCMAKE_INSTALL_PREFIX=$out  -DCMAKE_INSTALL_RPATH:STRING=$out/lib
    '';

    buildPhase = ''
      make -j12
    '';
      
  };
in mkShell {
  name = "mutagenicity-paper";
  buildInputs = [
    git
    R-packages
    openbabel
  ];
}