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{ lib
, buildPythonPackage
, fetchPypi
, pythonOlder
, pythonRelaxDepsHook
, mmcif-pdbx
, numpy
, propka
, requests
, docutils
, pytestCheckHook
, pandas
, testfixtures
}:
buildPythonPackage rec {
pname = "pdb2pqr";
version = "3.6.1";
format = "setuptools";
disabled = pythonOlder "3.7";
src = fetchPypi {
inherit pname version;
hash = "sha256-wFak5tKOsPYRflBW8viWEjM6Cku5JkWB6mWVyINYh1g=";
};
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 ];
};
}
|