pyrox.dev
1{
2 lib,
3 buildPythonPackage,
4 fetchFromGitHub,
5 gemmi,
6 numpy,
7 pytestCheckHook,
8 pythonOlder,
9 rdkit,
10 scipy,
11}:
12
13buildPythonPackage rec {
14 pname = "meeko";
15 version = "0.6.1";
16 format = "setuptools";
17
18 disabled = pythonOlder "3.5";
19
20 src = fetchFromGitHub {
21 owner = "forlilab";
22 repo = "Meeko";
23 tag = "v${version}";
24 hash = "sha256-ViIBiczwxTwraYn8UnFAZFCFT28v3WEYm04W2YpU/4g=";
25 };
26
27 propagatedBuildInputs = [
28 # setup.py only requires numpy but others are needed at runtime
29 gemmi
30 numpy
31 rdkit
32 scipy
33 ];
34
35 nativeCheckInputs = [ pytestCheckHook ];
36
37 pythonImportsCheck = [ "meeko" ];
38
39 meta = {
40 description = "Python package for preparing small molecule for docking";
41 homepage = "https://github.com/forlilab/Meeko";
42 changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.tag}";
43 license = lib.licenses.lgpl21Only;
44 maintainers = with lib.maintainers; [ natsukium ];
45 };
46}