tjh.dev
1{
2 lib,
3 buildPythonPackage,
4 fetchPypi,
5 pythonOlder,
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 = "3.6.2";
19 format = "setuptools";
20
21 disabled = pythonOlder "3.7";
22
23 src = fetchPypi {
24 inherit pname version;
25 hash = "sha256-He301TJ1bzWub0DZ6Ro/Xc+JMtJBbyygVpWjPY6RMbA=";
26 };
27
28 pythonRelaxDeps = [ "docutils" ];
29
30 propagatedBuildInputs = [
31 mmcif-pdbx
32 numpy
33 propka
34 requests
35 docutils
36 ];
37
38 nativeCheckInputs = [
39 pytestCheckHook
40 pandas
41 testfixtures
42 ];
43
44 disabledTests = [
45 # these tests have network access
46 "test_short_pdb"
47 "test_basic_cif"
48 "test_long_pdb"
49 "test_ligand_biomolecule"
50 "test_log_output_in_pqr_location"
51 "test_propka_apo"
52 "test_propka_pka"
53 "test_basic"
54 ];
55
56 pythonImportsCheck = [ "pdb2pqr" ];
57
58 meta = with lib; {
59 description = "Software for determining titration states, adding missing atoms, and assigning charges/radii to biomolecules";
60 homepage = "https://www.poissonboltzmann.org/";
61 changelog = "https://github.com/Electrostatics/pdb2pqr/releases/tag/v${version}";
62 license = licenses.bsd3;
63 maintainers = with maintainers; [ natsukium ];
64 };
65}