pyrox.dev
1{
2 buildPythonPackage,
3 lib,
4 fetchPypi,
5 numpy,
6 scipy,
7 setuptools,
8 pytestCheckHook,
9}:
10
11buildPythonPackage rec {
12 pname = "rmsd";
13 version = "1.6.4";
14 pyproject = true;
15
16 src = fetchPypi {
17 inherit pname version;
18 hash = "sha256-dhLsFGts45PitSVZxXw5FND3EOeHHWYrH8PZJEYoq+M=";
19 };
20
21 build-system = [ setuptools ];
22
23 dependencies = [
24 numpy
25 scipy
26 ];
27
28 pythonImportsCheck = [ "rmsd" ];
29
30 nativeCheckInputs = [ pytestCheckHook ];
31
32 meta = with lib; {
33 description = "Calculate root-mean-square deviation (RMSD) between two sets of cartesian coordinates";
34 mainProgram = "calculate_rmsd";
35 homepage = "https://github.com/charnley/rmsd";
36 license = licenses.bsd2;
37 platforms = platforms.linux;
38 maintainers = with maintainers; [
39 sheepforce
40 markuskowa
41 ];
42 };
43}