diff --git a/tests/test_main.py b/tests/test_main.py index 071e936..e6a7977 100644 --- a/tests/test_main.py +++ b/tests/test_main.py @@ -18,17 +18,17 @@ class Test(TestCase): logger = create_logger(__name__, 'DEBUG') cache = rrCache( db='file', - attrs=None + attrs=['rr_reactions', 'rr_full_reactions','cid_strc'] ) def test_all_cmpds_ok(self): rule_id = 'RR-02-0250d458c4991a7d-02-F' transfo = '[H][O][C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H]>>[H]OC(=O)C(=O)C([H])(O[H])C([H])(O[H])C([H])([H])C([H])=O.[H]O[H].[H]O[H]' completed_transfos = rebuild_rxn( - cache = self.cache, - rxn_rule_id = rule_id, - transfo = transfo, - logger = self.logger + cache = self.cache, + rxn_rule_id = rule_id, + transfo = transfo, + logger = self.logger ) self.assertEqual( completed_transfos, @@ -49,10 +49,10 @@ def test_cmpds_nostruct(self): rule_id = 'RR-02-5594c358cc56f547-02-F' transfo = '[H][O][C]([H])([H])[C]([H])([H])[C]([H])([H])[O][H]>>[H+].[H][N]=[C]([O][H])[C]1=[C]([H])[N]([C]2([H])[O][C]([H])([C]([H])([H])[O][P](=[O])([O][H])[O][P](=[O])([O][H])[O][C]([H])([H])[C]3([H])[O][C]([H])([n]4[c]([H])[n][c]5[c]([N]([H])[H])[n][c]([H])[n][c]54)[C]([H])([O][H])[C]3([H])[O][H])[C]([H])([O][H])[C]2([H])[O][H])[C]([H])=[C]([H])[C]1([H])[H].[H][O][C]([H])([H])[C]([H])([H])[C]([H])=[O]' completed_transfos = rebuild_rxn( - cache = self.cache, - rxn_rule_id = rule_id, - transfo = transfo, - logger = self.logger + cache = self.cache, + rxn_rule_id = rule_id, + transfo = transfo, + logger = self.logger ) self.assertEqual( completed_transfos, @@ -172,3 +172,27 @@ def test_cmpds_nostruct(self): } } ) + + def test_all_cmpds_ok_wocache(self): + rule_id = 'RR-02-0250d458c4991a7d-02-F' + transfo = '[H][O][C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H]>>[H]OC(=O)C(=O)C([H])(O[H])C([H])(O[H])C([H])([H])C([H])=O.[H]O[H].[H]O[H]' + completed_transfos = rebuild_rxn( + rxn_rule_id = rule_id, + transfo = transfo, + logger = self.logger + ) + self.assertEqual( + completed_transfos, + { + "MNXR94682": { + "added_cmpds": { + "left": {}, + "right": {}, + "left_nostruct": {}, + "right_nostruct": {} + }, + "full_transfo": "[H][O][C](=[O])[C](=[O])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([O][H])[C]([H])([H])[O][H]>>[H]OC(=O)C(=O)C([H])(O[H])C([H])(O[H])C([H])([H])C([H])=O.[H]O[H].[H]O[H]" + } + } + ) +