71 lines
1.3 KiB
Nix
71 lines
1.3 KiB
Nix
|
{
|
||
|
|
lib,
|
||
|
|
buildPythonPackage,
|
||
|
|
fetchPypi,
|
||
|
|
pythonOlder,
|
||
|
|
hatchling,
|
||
|
|
mmcif-pdbx,
|
||
|
|
numpy,
|
||
|
|
propka,
|
||
|
|
requests,
|
||
|
|
docutils,
|
||
|
|
pytestCheckHook,
|
||
|
|
pandas,
|
||
|
|
testfixtures,
|
||
|
|
}:
|
||
|
|
|
||
|
|
buildPythonPackage rec {
|
||
|
|
pname = "pdb2pqr";
|
||
|
|
version = "3.7.1";
|
||
|
|
pyproject = true;
|
||
|
|
|
||
|
|
disabled = pythonOlder "3.7";
|
||
|
|
|
||
|
|
src = fetchPypi {
|
||
|
|
inherit pname version;
|
||
|
|
hash = "sha256-BbXEZAIqOtEclZfG/H9wxWBhxGabFJelGVjakNlZFS8=";
|
||
|
|
};
|
||
|
|
|
||
|
|
pythonRelaxDeps = [ "docutils" ];
|
||
|
|
|
||
|
|
build-system = [
|
||
|
|
hatchling
|
||
|
|
];
|
||
|
|
|
||
|
|
propagatedBuildInputs = [
|
||
|
|
mmcif-pdbx
|
||
|
|
numpy
|
||
|
|
propka
|
||
|
|
requests
|
||
|
|
docutils
|
||
|
|
];
|
||
|
|
|
||
|
|
nativeCheckInputs = [
|
||
|
|
pytestCheckHook
|
||
|
|
pandas
|
||
|
|
testfixtures
|
||
|
|
];
|
||
|
|
|
||
|
|
disabledTests = [
|
||
|
|
# these tests have network access
|
||
|
|
"test_short_pdb"
|
||
|
|
"test_basic_cif"
|
||
|
|
"test_long_pdb"
|
||
|
|
"test_ligand_biomolecule"
|
||
|
|
"test_log_output_in_pqr_location"
|
||
|
|
"test_propka_apo"
|
||
|
|
"test_propka_pka"
|
||
|
|
"test_basic"
|
||
|
|
];
|
||
|
|
|
||
|
|
pythonImportsCheck = [ "pdb2pqr" ];
|
||
|
|
|
||
|
|
meta = with lib; {
|
||
|
|
description = "Software for determining titration states, adding missing atoms, and assigning charges/radii to biomolecules";
|
||
|
|
homepage = "https://www.poissonboltzmann.org/";
|
||
|
|
changelog = "https://github.com/Electrostatics/pdb2pqr/releases/tag/v${version}";
|
||
|
|
license = licenses.bsd3;
|
||
|
|
maintainers = with maintainers; [ natsukium ];
|
||
|
|
};
|
||
|
|
}
|