blob: 8e452324b7fe6ae00106f8c36657b2ff07792d34 (
plain) (
blame)
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
|
{ lib
, buildPythonPackage
, fetchFromGitHub
, numpy
, pytestCheckHook
, pythonOlder
, rdkit
, scipy
}:
buildPythonPackage rec {
pname = "meeko";
version = "0.4.0";
format = "setuptools";
disabled = pythonOlder "3.5";
src = fetchFromGitHub {
owner = "forlilab";
repo = "Meeko";
rev = "refs/tags/v${version}";
hash = "sha256-BCkKRwz3jK5rNAMtKcGxuvfdIFxRRJpABcedyd1zSKE=";
};
postPatch = ''
substituteInPlace setup.py \
--replace "python_requires='>=3.5.*'" "python_requires='>=3.5'"
'';
propagatedBuildInputs = [
# setup.py only requires numpy but others are needed at runtime
numpy
rdkit
scipy
];
nativeCheckInputs = [
pytestCheckHook
];
pythonImportsCheck = [
"meeko"
];
meta = {
description = "Python package for preparing small molecule for docking";
homepage = "https://github.com/forlilab/Meeko";
changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.rev}";
license = lib.licenses.lgpl21Only;
maintainers = with lib.maintainers; [ natsukium ];
};
}
|