{ lib, buildPythonPackage, fetchFromGitHub, setuptools, wheel, numpy, openmm, pytestCheckHook, }: buildPythonPackage rec { pname = "pdbfixer"; version = "1.11"; pyproject = true; src = fetchFromGitHub { owner = "openmm"; repo = "pdbfixer"; tag = "v${version}"; hash = "sha256-Xk3m2w1p3Wu4g6qKGOH679wkKT0LKZLgGn/ARn219fQ="; }; nativeBuildInputs = [ setuptools wheel ]; propagatedBuildInputs = [ numpy openmm ]; nativeCheckInputs = [ pytestCheckHook ]; preCheck = '' export PATH=$out/bin:$PATH ''; disabledTests = [ # require network access "test_build_and_simulate" "test_mutate_1" "test_mutate_2" "test_mutate_3_fails" "test_mutate_4_fails" "test_mutate_5_fails" "test_mutate_multiple_copies_of_chain_A" "test_pdbid" "test_url" "test_charge_and_solvate" "test_download_template" "test_nonstandard" "test_leaving_atoms" ]; pythonImportsCheck = [ "pdbfixer" ]; meta = with lib; { description = "PDBFixer fixes problems in PDB files"; homepage = "https://github.com/openmm/pdbfixer"; changelog = "https://github.com/openmm/pdbfixer/releases/tag/${src.tag}"; license = licenses.mit; maintainers = with maintainers; [ natsukium ]; mainProgram = "pdbfixer"; }; }