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{
lib,
buildPythonPackage,
fetchPypi,
pythonOlder,
pythonRelaxDepsHook,
mmcif-pdbx,
numpy,
propka,
requests,
docutils,
pytestCheckHook,
pandas,
testfixtures,
}:
buildPythonPackage rec {
pname = "pdb2pqr";
version = "3.6.2";
format = "setuptools";
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-He301TJ1bzWub0DZ6Ro/Xc+JMtJBbyygVpWjPY6RMbA=";
};
nativeBuildInputs = [ pythonRelaxDepsHook ];
pythonRelaxDeps = [ "docutils" ];
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 ];
};
}
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