74 lines
1.3 KiB
Nix
74 lines
1.3 KiB
Nix
{ lib
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, buildPythonPackage
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, fetchPypi
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, pythonOlder
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, pythonRelaxDepsHook
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, mmcif-pdbx
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, numpy
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, propka
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, requests
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, docutils
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, pytestCheckHook
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, pandas
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, testfixtures
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}:
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buildPythonPackage rec {
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pname = "pdb2pqr";
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version = "3.6.1";
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format = "setuptools";
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disabled = pythonOlder "3.7";
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src = fetchPypi {
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inherit pname version;
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hash = "sha256-wFak5tKOsPYRflBW8viWEjM6Cku5JkWB6mWVyINYh1g=";
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};
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nativeBuildInputs = [
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pythonRelaxDepsHook
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];
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pythonRelaxDeps = [
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"docutils"
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];
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propagatedBuildInputs = [
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mmcif-pdbx
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numpy
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propka
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requests
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docutils
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];
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nativeCheckInputs = [
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pytestCheckHook
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pandas
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testfixtures
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];
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disabledTests = [
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# these tests have network access
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"test_short_pdb"
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"test_basic_cif"
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"test_long_pdb"
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"test_ligand_biomolecule"
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"test_log_output_in_pqr_location"
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"test_propka_apo"
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"test_propka_pka"
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"test_basic"
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];
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pythonImportsCheck = [
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"pdb2pqr"
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];
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meta = with lib; {
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description = "Software for determining titration states, adding missing atoms, and assigning charges/radii to biomolecules";
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homepage = "https://www.poissonboltzmann.org/";
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changelog = "https://github.com/Electrostatics/pdb2pqr/releases/tag/v${version}";
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license = licenses.bsd3;
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maintainers = with maintainers; [ natsukium ];
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};
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}
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