tjh.dev
nixpkgs mirror (for testing)
github.com/NixOS/nixpkgs
nix
1{
2 lib,
3 buildPythonPackage,
4 fetchPypi,
5 hatchling,
6 mmcif-pdbx,
7 numpy,
8 propka,
9 requests,
10 docutils,
11 pytestCheckHook,
12 pandas,
13 testfixtures,
14}:
15
16buildPythonPackage rec {
17 pname = "pdb2pqr";
18 version = "3.7.1";
19 pyproject = true;
20
21 src = fetchPypi {
22 inherit pname version;
23 hash = "sha256-BbXEZAIqOtEclZfG/H9wxWBhxGabFJelGVjakNlZFS8=";
24 };
25
26 pythonRelaxDeps = [ "docutils" ];
27
28 build-system = [
29 hatchling
30 ];
31
32 propagatedBuildInputs = [
33 mmcif-pdbx
34 numpy
35 propka
36 requests
37 docutils
38 ];
39
40 nativeCheckInputs = [
41 pytestCheckHook
42 pandas
43 testfixtures
44 ];
45
46 disabledTests = [
47 # these tests have network access
48 "test_short_pdb"
49 "test_basic_cif"
50 "test_long_pdb"
51 "test_ligand_biomolecule"
52 "test_log_output_in_pqr_location"
53 "test_propka_apo"
54 "test_propka_pka"
55 "test_basic"
56 ];
57
58 pythonImportsCheck = [ "pdb2pqr" ];
59
60 meta = {
61 description = "Software for determining titration states, adding missing atoms, and assigning charges/radii to biomolecules";
62 homepage = "https://www.poissonboltzmann.org/";
63 changelog = "https://github.com/Electrostatics/pdb2pqr/releases/tag/v${version}";
64 license = lib.licenses.bsd3;
65 maintainers = with lib.maintainers; [ natsukium ];
66 };
67}