1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
|
{
lib,
buildPythonPackage,
fetchPypi,
pythonOlder,
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=";
};
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 ];
};
}
|
