diff options
Diffstat (limited to 'pkgs/development/python-modules/meeko/default.nix')
-rw-r--r-- | pkgs/development/python-modules/meeko/default.nix | 52 |
1 files changed, 52 insertions, 0 deletions
diff --git a/pkgs/development/python-modules/meeko/default.nix b/pkgs/development/python-modules/meeko/default.nix new file mode 100644 index 0000000000000..8e452324b7fe6 --- /dev/null +++ b/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 ]; + }; +} |