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Nix
at master
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# build-system setuptools,
# dependencies gemmi, numpy, rdkit, scipy,
# tests pytestCheckHook,}:
buildPythonPackage rec { pname = "meeko"; version = "0.7.1"; pyproject = true;
src = fetchFromGitHub { owner = "forlilab"; repo = "Meeko"; tag = "v${version}"; hash = "sha256-ObGUUNzfK2k37uJ/aY3DHf9BlJ1nzqTe6tHvV2rj1og="; };
build-system = [ setuptools ];
dependencies = [ gemmi numpy rdkit scipy ];
nativeCheckInputs = [ pytestCheckHook ];
disabledTests = [ # Require internet connection "test_add_variants" "test_build_noncovalent_CC"
# AssertionError: assert {'chosen_by_d...ond': [], ...} == {'chosen_by_d...ond': [], ...} "test_polymer_encoding_decoding" ] ++ lib.optionals stdenv.hostPlatform.isDarwin [ # AssertionError: assert 'altloc' in 'updated 1 h positions but deleted 11 "test_AHHY_all_static_residues" "test_AHHY_flex_residues" "test_AHHY_flexibilize_then_parameterize" "test_AHHY_mk_prep_and_export" "test_AHHY_mutate_residues" "test_AHHY_padding" "test_disulfide_adjacent" "test_disulfides" "test_export_sidechains_no_idxmap" "test_insertion_code" "test_just_three_padded_mol" "test_monomer_encoding_decoding" "test_pdbqt_writing_from_decoded_polymer" "test_rdkit_molsetup_encoding_decoding" "test_residue_chem_templates_encoding_decoding" "test_residue_padder_encoding_decoding" "test_residue_template_encoding_decoding" "test_stitch_polymer" "test_write_pdb_1igy" "test_write_pdb_AHHY"
# RuntimeError: Updated 1 H positions but deleted 10 "test_altloc" ];
pythonImportsCheck = [ "meeko" ];
meta = { description = "Python package for preparing small molecule for docking"; homepage = "https://github.com/forlilab/Meeko"; changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.tag}"; license = lib.licenses.lgpl21Only; maintainers = with lib.maintainers; [ natsukium ]; };}