python3Packages.meeko: init at 0.4.0

pkgs/development/python-modules/meeko/default.nix

@@ -0,0 +1,52 @@
+{ lib
+, buildPythonPackage
+, fetchFromGitHub
+, numpy
+, pytestCheckHook
+, pythonOlder
+, rdkit
+, scipy
+}:
+
+buildPythonPackage rec {
+  pname = "meeko";
+  version = "0.4.0";
+  format = "setuptools";
+
+  disabled = pythonOlder "3.5";
+
+  src = fetchFromGitHub {
+    owner = "forlilab";
+    repo = "Meeko";
+    rev = "refs/tags/v${version}";
+    hash = "sha256-BCkKRwz3jK5rNAMtKcGxuvfdIFxRRJpABcedyd1zSKE=";
+  };
+
+  postPatch = ''
+    substituteInPlace setup.py \
+      --replace "python_requires='>=3.5.*'" "python_requires='>=3.5'"
+  '';
+
+  propagatedBuildInputs = [
+    # setup.py only requires numpy but others are needed at runtime
+    numpy
+    rdkit
+    scipy
+  ];
+
+  nativeCheckInputs = [
+    pytestCheckHook
+  ];
+
+  pythonImportsCheck = [
+    "meeko"
+  ];
+
+  meta = {
+    description = "Python package for preparing small molecule for docking";
+    homepage = "https://github.com/forlilab/Meeko";
+    changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.rev}";
+    license = lib.licenses.lgpl21Only;
+    maintainers = with lib.maintainers; [ natsukium ];
+  };
+}

pkgs/top-level/python-packages.nix

@@ -6162,6 +6162,8 @@ self: super: with self; {
 
   mediapy = callPackage ../development/python-modules/mediapy { };
 
+  meeko = callPackage ../development/python-modules/meeko { };
+
   meep = callPackage ../development/python-modules/meep { };
 
   meilisearch = callPackage ../development/python-modules/meilisearch { };