pkgs/development/python-modules/meeko/default.nix

   1 {
   2   lib,
   3   buildPythonPackage,
   4   fetchFromGitHub,
   5   fetchpatch,
   6   numpy,
   7   pytestCheckHook,
   8   pythonOlder,
   9   rdkit,
  10   scipy,
  11 }:
  12
  13 buildPythonPackage rec {
  14   pname = "meeko";
  15   version = "0.5.1";
  16   format = "setuptools";
  17
  18   disabled = pythonOlder "3.5";
  19
  20   src = fetchFromGitHub {
  21     owner = "forlilab";
  22     repo = "Meeko";
  23     rev = "refs/tags/v${version}";
  24     hash = "sha256-I/kAO0a6DbDqmzjS36ETuoH/Z1gR2eNpyE3herHDKMs=";
  25   };
  26
  27   patches = [
  28     # https://github.com/forlilab/Meeko/issues/60
  29     (fetchpatch {
  30       name = "fix-unknown-sidechains.patch";
  31       url = "https://github.com/forlilab/Meeko/commit/28c9fbfe3b778aa1bd5e8d7e4f3e6edf44633a0c.patch";
  32       hash = "sha256-EJbLnbKTTOsTxKtLiU7Af07yjfY63ungGUHbGvrm0AU=";
  33     })
  34     (fetchpatch {
  35       name = "add-test-data.patch";
  36       url = "https://github.com/forlilab/Meeko/commit/57b52e3afffb82685cdd1ef1bf6820d55924b97a.patch";
  37       hash = "sha256-nLnyIjT68iaY3lAEbH9EJ5jZflhxABBwDqw8kaRKf3k=";
  38     })
  39   ];
  40
  41   propagatedBuildInputs = [
  42     # setup.py only requires numpy but others are needed at runtime
  43     numpy
  44     rdkit
  45     scipy
  46   ];
  47
  48   nativeCheckInputs = [ pytestCheckHook ];
  49
  50   pythonImportsCheck = [ "meeko" ];
  51
  52   meta = {
  53     description = "Python package for preparing small molecule for docking";
  54     homepage = "https://github.com/forlilab/Meeko";
  55     changelog = "https://github.com/forlilab/Meeko/releases/tag/${lib.removePrefix "refs/tags/" src.rev}";
  56     license = lib.licenses.lgpl21Only;
  57     maintainers = with lib.maintainers; [ natsukium ];
  58   };
  59 }