47 lines
956 B
Nix
47 lines
956 B
Nix
{
|
|
lib,
|
|
buildPythonPackage,
|
|
fetchFromGitHub,
|
|
gemmi,
|
|
numpy,
|
|
pytestCheckHook,
|
|
pythonOlder,
|
|
rdkit,
|
|
scipy,
|
|
}:
|
|
|
|
buildPythonPackage rec {
|
|
pname = "meeko";
|
|
version = "0.6.1";
|
|
format = "setuptools";
|
|
|
|
disabled = pythonOlder "3.5";
|
|
|
|
src = fetchFromGitHub {
|
|
owner = "forlilab";
|
|
repo = "Meeko";
|
|
tag = "v${version}";
|
|
hash = "sha256-ViIBiczwxTwraYn8UnFAZFCFT28v3WEYm04W2YpU/4g=";
|
|
};
|
|
|
|
propagatedBuildInputs = [
|
|
# setup.py only requires numpy but others are needed at runtime
|
|
gemmi
|
|
numpy
|
|
rdkit
|
|
scipy
|
|
];
|
|
|
|
nativeCheckInputs = [ pytestCheckHook ];
|
|
|
|
pythonImportsCheck = [ "meeko" ];
|
|
|
|
meta = {
|
|
description = "Python package for preparing small molecule for docking";
|
|
homepage = "https://github.com/forlilab/Meeko";
|
|
changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.tag}";
|
|
license = lib.licenses.lgpl21Only;
|
|
maintainers = with lib.maintainers; [ natsukium ];
|
|
};
|
|
}
|