Gaetan Lepage
ed61fe8783
Diff: https://github.com/forlilab/Meeko/compare/v0.6.1...v0.7.1 Changelog: https://github.com/forlilab/Meeko/releases/tag/v0.7.1
90 lines
2.0 KiB
Nix
90 lines
2.0 KiB
Nix
{
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lib,
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stdenv,
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buildPythonPackage,
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fetchFromGitHub,
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# build-system
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setuptools,
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# dependencies
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gemmi,
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numpy,
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rdkit,
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scipy,
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# tests
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pytestCheckHook,
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}:
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buildPythonPackage rec {
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pname = "meeko";
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version = "0.7.1";
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pyproject = true;
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src = fetchFromGitHub {
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owner = "forlilab";
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repo = "Meeko";
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tag = "v${version}";
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hash = "sha256-ObGUUNzfK2k37uJ/aY3DHf9BlJ1nzqTe6tHvV2rj1og=";
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};
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build-system = [
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setuptools
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];
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dependencies = [
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gemmi
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numpy
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rdkit
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scipy
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];
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nativeCheckInputs = [ pytestCheckHook ];
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disabledTests = [
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# Require internet connection
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"test_add_variants"
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"test_build_noncovalent_CC"
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# AssertionError: assert {'chosen_by_d...ond': [], ...} == {'chosen_by_d...ond': [], ...}
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"test_polymer_encoding_decoding"
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]
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++ lib.optionals stdenv.hostPlatform.isDarwin [
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# AssertionError: assert 'altloc' in 'updated 1 h positions but deleted 11
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"test_AHHY_all_static_residues"
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"test_AHHY_flex_residues"
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"test_AHHY_flexibilize_then_parameterize"
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"test_AHHY_mk_prep_and_export"
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"test_AHHY_mutate_residues"
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"test_AHHY_padding"
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"test_disulfide_adjacent"
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"test_disulfides"
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"test_export_sidechains_no_idxmap"
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"test_insertion_code"
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"test_just_three_padded_mol"
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"test_monomer_encoding_decoding"
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"test_pdbqt_writing_from_decoded_polymer"
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"test_rdkit_molsetup_encoding_decoding"
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"test_residue_chem_templates_encoding_decoding"
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"test_residue_padder_encoding_decoding"
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"test_residue_template_encoding_decoding"
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"test_stitch_polymer"
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"test_write_pdb_1igy"
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"test_write_pdb_AHHY"
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# RuntimeError: Updated 1 H positions but deleted 10
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"test_altloc"
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];
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pythonImportsCheck = [ "meeko" ];
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meta = {
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description = "Python package for preparing small molecule for docking";
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homepage = "https://github.com/forlilab/Meeko";
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changelog = "https://github.com/forlilab/Meeko/releases/tag/${src.tag}";
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license = lib.licenses.lgpl21Only;
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maintainers = with lib.maintainers; [ natsukium ];
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};
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}
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