python311Packages.pdbfixer: init at 1.9

{ lib

, buildPythonPackage

, fetchFromGitHub

, setuptools

, wheel

, numpy

, openmm

, pytestCheckHook

}:

buildPythonPackage rec {

  pname = "pdbfixer";

  version = "1.9";

  pyproject = true;

  src = fetchFromGitHub {

    owner = "openmm";

    repo = "pdbfixer";

    rev = version;

    hash = "sha256-ZXQWdNQyoVgjpZj/Wimcfwcbxk3CIvg3n5S1glNYUP4=";

  };

  nativeBuildInputs = [

    setuptools

    wheel

  ];

  propagatedBuildInputs = [

    numpy

    openmm

  ];

  nativeCheckInputs = [

    pytestCheckHook

  ];

  preCheck = ''

    export PATH=$out/bin:$PATH

  '';

  disabledTests = [

    # require network access

    "test_build_and_simulate"

    "test_mutate_1"

    "test_mutate_2"

    "test_mutate_3_fails"

    "test_mutate_4_fails"

    "test_mutate_5_fails"

    "test_mutate_multiple_copies_of_chain_A"

    "test_pdbid"

    "test_url"

  ];

  pythonImportsCheck = [ "pdbfixer" ];

  meta = with lib; {

    description = "PDBFixer fixes problems in PDB files";

    homepage = "https://github.com/openmm/pdbfixer";

    changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.rev}";

    license = licenses.mit;

    maintainers = with maintainers; [ natsukium ];

    mainProgram = "pdbfixer";

  };

}

  pdb2pqr = callPackage ../development/python-modules/pdb2pqr { };

  pdbfixer = callPackage ../development/python-modules/pdbfixer { };

  pdf2docx = callPackage ../development/python-modules/pdf2docx { };

  pdf2image = callPackage ../development/python-modules/pdf2image { };