Merge pull request #232469 from natsukium/autodock-vina/init

autodock-vina: init at 1.2.3

pkgs/applications/science/chemistry/autodock-vina/default.nix

@@ -0,0 +1,57 @@
+{ lib
+, stdenv
+, fetchFromGitHub
+, boost
+, glibc
+}:
+let
+  boost' = boost.override {
+    enableShared = false;
+  };
+in
+stdenv.mkDerivation (finalAttrs: {
+  pname = "autodock-vina";
+  version = "1.2.3";
+
+  src = fetchFromGitHub {
+    owner = "ccsb-scripps";
+    repo = "autodock-vina";
+    rev = "refs/tags/v${finalAttrs.version}";
+    hash = "sha256-oOpwhRmpS5WfnuqxkjxGsGtrofPxUt8bH9ggzm5rrR8=";
+  };
+
+  sourceRoot =
+    if stdenv.isDarwin
+    then "source/build/mac/release"
+    else "source/build/linux/release";
+
+  buildInputs = [
+    boost'
+  ] ++ lib.optionals stdenv.isLinux [
+    glibc.static
+  ];
+
+  makeFlags = [
+    "GPP=${stdenv.cc.targetPrefix}c++"
+    "BASE=${boost'}"
+    "BOOST_INCLUDE=${lib.getDev boost'}/include"
+  ];
+
+  installPhase = ''
+    runHook preInstall
+
+    install -Dm755 vina vina_split -t $out/bin/
+
+    runHook postInstall
+  '';
+
+  meta = with lib; {
+    description = "One of the fastest and most widely used open-source docking engines";
+    homepage = "https://vina.scripps.edu/";
+    changelog = "https://github.com/ccsb-scripps/AutoDock-Vina/releases/tag/v${finalAttrs.version}";
+    license = licenses.asl20;
+    maintainers = with maintainers; [ natsukium ];
+    platforms = platforms.unix;
+    mainProgram = "vina";
+  };
+})

pkgs/applications/science/chemistry/autodock-vina/python-bindings.nix

@@ -0,0 +1,56 @@
+{ lib
+, buildPythonPackage
+, autodock-vina
+, boost
+, swig
+, setuptools
+, numpy
+}:
+
+buildPythonPackage {
+  inherit (autodock-vina) pname version src meta;
+
+  format = "pyproject";
+
+  sourceRoot = "source/build/python";
+
+  postPatch = ''
+    # wildcards are not allowed
+    # https://github.com/ccsb-scripps/AutoDock-Vina/issues/176
+    substituteInPlace setup.py \
+      --replace "python_requires='>=3.5.*'" "python_requires='>=3.5'"
+
+    # setupPyBuildFlags are not applied with `format = "pyproject"`
+    substituteInPlace setup.py \
+      --replace "= locate_boost()" "= '${lib.getDev boost}/include', '${boost}/lib'"
+
+    # this line attempts to delete the source code
+    substituteInPlace setup.py \
+      --replace "shutil.rmtree('src')" "..."
+
+    # np.int is deprecated
+    # https://github.com/ccsb-scripps/AutoDock-Vina/pull/167 and so on
+    substituteInPlace vina/vina.py \
+      --replace "np.int" "int"
+  '';
+
+  nativeBuildInputs = [
+    setuptools
+    swig
+  ];
+
+  buildInputs = [
+    boost
+  ];
+
+  propagatedBuildInputs = [
+    numpy
+  ];
+
+  # upstrem has no tests
+  doCheck = false;
+
+  pythonImportsCheck = [
+    "vina"
+  ];
+}

pkgs/top-level/all-packages.nix

@@ -38030,6 +38030,8 @@ with pkgs;
     gstreamerSupport = true;
   };
 
+  autodock-vina = callPackage ../applications/science/chemistry/autodock-vina { };
+
   dkh = callPackage ../applications/science/chemistry/dkh { };
 
   openmolcas = callPackage ../applications/science/chemistry/openmolcas { };

pkgs/top-level/python-packages.nix

@@ -13017,6 +13017,8 @@ self: super: with self; {
 
   vilfo-api-client = callPackage ../development/python-modules/vilfo-api-client { };
 
+  vina = callPackage ../applications/science/chemistry/autodock-vina/python-bindings.nix { };
+
   vincenty = callPackage ../development/python-modules/vincenty { };
 
   vine = callPackage ../development/python-modules/vine { };