updated unit tests and did some bugfixes in the pam_generation script

src/PAModelpy/utils/pam_generation.py

@@ -90,19 +90,19 @@ def parse_gpr_information(gpr_info:str,
     if genes is None: return gpr_list
 
     #convert the genes to the associated proteins
-    enzyme_relations = []
-    if '_'in enzyme_id:
-        enzyme_relations = [enzyme_id.split('_')]
-    for sublist in gpr_list:
-        enz_sublist = []
-        for item in sublist:
-            if item in gene2protein.keys():
-                if '_' not in gene2protein[item]:
-                    enz_sublist.append(gene2protein[item])
-                    enzyme_relations += [enz_sublist]
-                elif gene2protein[item].split('_') not in enzyme_relations:
-                    enzyme_relations += [gene2protein[item].split('_')]
-        enzyme_relations = _filter_sublists(enzyme_relations, enzyme_id.split('_'), how='all')
+    # enzyme_relations = []
+    # if '_'in enzyme_id:
+    enzyme_relations = [enzyme_id.split('_')]
+    # for sublist in gpr_list:
+    #     enz_sublist = []
+    #     for item in sublist:
+    #         if item in gene2protein.keys():
+    #             if '_' not in gene2protein[item]:
+    #                 enz_sublist.append(gene2protein[item])
+    #                 enzyme_relations += enz_sublist
+    #             elif gene2protein[item].split('_') not in enzyme_relations:
+    #                 enzyme_relations += gene2protein[item].split('_')
+    #     enzyme_relations = _filter_sublists(enzyme_relations, enzyme_id.split('_'), how='all')
     return sorted(gpr_list), sorted(enzyme_relations)
 
 def get_protein_gene_mapping(enzyme_db: pd.DataFrame, model) -> tuple[dict, dict]:
@@ -281,22 +281,26 @@ def _order_enzyme_complex_id(enz_id:str,
     return "_".join(sorted(proteins))
 
 
-def parse_reaction2protein(enzyme_db: pd.DataFrame, model: cobra.Model) -> dict:
+def parse_reaction2protein(enzyme_db: pd.DataFrame,
+                           model: cobra.Model,
+                           other_enzyme_id_pattern: str = r'E[0-9][0-9]*') -> dict:
     rxn_info2protein = {}
     protein2gpr = defaultdict(list)
     #remove copy number substrings from the reaction to make it matchable to enzyme information
     filtered_model_reactions = [_extract_reaction_id(r.id) for r in model.reactions]
 
-    #make sure all enzyme complexes have an id ordered in a structured way
-    enzyme_db['enzyme_id'] = enzyme_db['enzyme_id'].map(_order_enzyme_complex_id, na_action='ignore')
-
     # replace NaN values with unique identifiers
     enzyme_db.loc[enzyme_db['enzyme_id'].isnull(), 'enzyme_id'] = [f'E{i}' for i in
                                                                    range(enzyme_db['enzyme_id'].isnull().sum())]
 
     enzyme_db.loc[enzyme_db['gene'].isnull(), 'gene'] = [[f'gene_{i}'] for i in
                                                                    range(enzyme_db['gene'].isnull().sum())]
 
+
+    #make sure all enzyme complexes have an id ordered in a structured way
+    enzyme_db['enzyme_id'] = enzyme_db['enzyme_id'].apply(_order_enzyme_complex_id,
+                                                        other_enzyme_id_pattern = other_enzyme_id_pattern)
+
     protein2gene, gene2protein = _get_genes_for_proteins(enzyme_db, model)
 
     # parse the information for all gene-protein-reaction relations in the dataframe

tests/unit_tests/test_pamodel/test_pam_generation.py → tests/unit_tests/test_pamodel/test_pam_setup.py

@@ -1,5 +1,6 @@
 import pytest
 import pickle
+import os
 from src.PAModelpy.configuration import Config
 from src.PAModelpy.PAModel import PAModel
 
@@ -8,6 +9,7 @@
 from Scripts.pam_generation_uniprot_id import (set_up_ecolicore_pam, set_up_ecoli_pam, set_up_toy_pam,
                                         parse_gpr_information_for_protein2genes,
                                         parse_gpr_information_for_rxn2protein)
+from src.PAModelpy.utils import set_up_pam
 
 
 def test_gpr_information_is_parsed_correctly():
@@ -48,11 +50,13 @@ def test_gpr_information_for_protein_is_correctly_filtered():
 def test_if_enzyme_complex_in_toy_pam_is_parsed_correctly():
     sut = set_up_toy_pam_with_enzyme_complex(sensitivity=False)
 
-    assert all([enz in sut.enzymes for enz in ['E1', 'E2', 'E10', 'E2_E10']])
-    assert all([const not in sut.constraints.keys() for const in ['EC_E10_f', 'EC_E2_f']])
-    constraint = sut.constraints['EC_E2_E10_f'].get_linear_coefficients([sut.reactions.CE_R2_E2_E10.forward_variable])
-    assert constraint[sut.reactions.CE_R2_E2_E10.forward_variable] > 0
+    print(sut.enzymes, sut.enzyme_variables)
 
+    assert all([enz in sut.enzymes for enz in ['E1', 'E10_E2']])
+    assert all([const not in sut.constraints.keys() for const in ['EC_E10_f', 'EC_E2_f']])
+    constraint = sut.constraints['EC_E10_E2_f'].get_linear_coefficients([sut.reactions.CE_R2_E10_E2.forward_variable])
+    assert constraint[sut.reactions.CE_R2_E10_E2.forward_variable] > 0
+#
 def test_if_isozymes_in_toy_pam_are_parsed_correctly():
     sut = set_up_toy_pam_with_isozymes(sensitivity=False)
 
@@ -102,26 +106,16 @@ def test_if_toy_pam_with_enzyme_comples_has_same_growth_rate_as_without():
 
     assert sut.objective.value == pytest.approx(toy_pam.objective.value, abs = 1e-6)
 
-def test_set_up_ecolicore_pam_works():
-    sut = set_up_ecolicore_pam()
-    sut.optimize()
-    assert True
-def test_if_ecolicore_pam_optimizes():
-    sut = set_up_ecolicore_pam()
-    sut.optimize()
-    assert sut.objective.value > 0
-
-def test_set_up_ecoli_pam_works():
-    sut = set_up_ecoli_pam()
-    assert True
+def test_if_pamodel_can_be_pickled_and_unpickled():
+    # Arrange
+    pam_data_file = os.path.join('tests', 'data', 'proteinAllocationModel_iML1515_EnzymaticData_241209.xlsx')
+    iml1515 = os.path.join('Models', 'iML1515.xml')
+    sut = set_up_pam(pam_data_file,
+                     iml1515,
+                     sensitivity=False,
+                     adjust_reaction_ids=False)
 
-def test_if_ecoli_pam_optimizes():
-    sut = set_up_ecoli_pam()
     sut.optimize()
-    assert sut.objective.value > 0
-
-def test_if_pamodel_can_be_pickled_and_unpickled():
-    sut = set_up_ecoli_pam(sensitivity=False)
     sut.change_reaction_bounds('EX_glc__D_e', -10, 0)
     sut.optimize()
 
@@ -151,9 +145,15 @@ def set_up_toy_pam_with_enzyme_complex(sensitivity =True):
     Etot = 0.6*1e-3
     model = build_toy_gem()
     active_enzyme = build_active_enzyme_sector(config)
+
     #add an enzyme associated to enzyme complex to the toy model
     active_enzyme.rxn2protein['R2']['E2']['protein_reaction_association'] = [['E2', 'E10']]
-    active_enzyme.rxn2protein['R2']['E10']= active_enzyme.rxn2protein['R2']['E2'].copy()
+    # active_enzyme.rxn2protein['R2']['E10']= active_enzyme.rxn2protein['R2']['E2'].copy()
+    active_enzyme.rxn2protein['R2']['E2_E10'] = active_enzyme.rxn2protein['R2']['E2'].copy()
+    del active_enzyme.rxn2protein['R2']['E2']
+
+    active_enzyme.protein2gene['E2_E10'] = [['gene2', 'gene10']]
+
 
     #build the toy model
     unused_enzyme = build_unused_protein_sector(config)
@@ -180,6 +180,7 @@ def set_up_toy_pam_with_isozymes(sensitivity =True):
     active_enzyme.rxn2protein['R2']['E2']['protein_reaction_association'] = [['E2'], ['E10']]
     active_enzyme.rxn2protein['R2']['E10']= active_enzyme.rxn2protein['R2']['E2'].copy()
 
+
     #build the toy model
     unused_enzyme = build_unused_protein_sector(config)
     translation_enzyme = build_translational_protein_sector(config)
@@ -209,6 +210,9 @@ def set_up_toy_pam_with_isozymes_and_enzymecomplex(sensitivity =True):
     active_enzyme.rxn2protein['R3']['E3']['protein_reaction_association'] = [['E3','E10', 'E11']]
     active_enzyme.rxn2protein['R3']['E10']= active_enzyme.rxn2protein['R3']['E3'].copy()
     active_enzyme.rxn2protein['R3']['E11']= active_enzyme.rxn2protein['R3']['E3'].copy()
+    active_enzyme.rxn2protein['R3']['E3_E10_E11']= active_enzyme.rxn2protein['R3']['E3'].copy()
+
+    active_enzyme.protein2gene['E3_E10_E11'] = [['gene3', 'gene10', 'gene11']]
 
 
     #build the toy model

tests/unit_tests/test_pamodel/test_pamodel.py

@@ -1,9 +1,10 @@
 import pytest
 from cobra.io import load_json_model
+import os
 
 from src.PAModelpy import PAModel,Config,ActiveEnzymeSector, UnusedEnzymeSector, TransEnzymeSector, CatalyticEvent
-from Scripts.pam_generation_uniprot_id import set_up_ecoli_pam, set_up_ecolicore_pam
-from tests.unit_tests.test_pamodel.test_pam_generation import set_up_toy_pam_with_isozymes_and_enzymecomplex
+from tests.unit_tests.test_pamodel.test_pam_setup import set_up_toy_pam_with_isozymes_and_enzymecomplex
+from src.PAModelpy.utils import set_up_pam
 
 def test_if_pamodel_change_kcat_function_works():
     #arrange
@@ -43,7 +44,7 @@ def test_if_pamodel_change_kcat_function_works_with_catalytic_reactions():
     #arrange
     sut = set_up_ecoli_pam(sensitivity=False)
     input_kcat = 10
-    enzyme_id = 'P0ABJ1'
+    enzyme_id = 'P0ABI8_P0ABJ1_P0ABJ3_P0ABJ6'
     rxn_id = "CYTBO3_4pp"
     ce_rxn= sut.reactions.query(f'CE_{rxn_id}_{enzyme_id}')[0]
     enzyme_complex_id = "_".join(ce_rxn.id.split("_")[3:])
@@ -173,6 +174,7 @@ def test_if_pamodel_sensitivity_can_be_changed_false_to_true():
 def test_if_pamodel_sensitivity_can_be_changed_true_to_false_ecolicore():
     # arrange
     ecolicore_pam = set_up_ecolicore_pam(sensitivity=True)
+
     glc_lb = -ecolicore_pam.constraints['EX_glc__D_e_lb'].ub
     glc_ub = ecolicore_pam.constraints['EX_glc__D_e_ub'].ub
 
@@ -269,11 +271,13 @@ def test_if_pamodel_gets_catalyzing_enzymes_for_enzyme_object():
     # Arrange
     sut = set_up_toy_pam_with_isozymes_and_enzymecomplex(sensitivity = False)
     enzyme_ut = 'E10'
-    associated_enzymes = ['E10', 'E3_E10_E11']
+    associated_enzymes = ['E10', 'E10_E11_E3']
 
     # Assert
     catalyzing_enzymes = sut._get_catalyzing_enzymes_for_enzyme(enzyme_ut)
 
+    print(catalyzing_enzymes)
+
     # Assert
     assert all(enz in catalyzing_enzymes for enz in associated_enzymes)
 
@@ -334,4 +338,24 @@ def assert_bounds(model_ori, model_copy):
 def assert_total_protein_content(model_ori, model_copy):
     assert model_ori.p_tot == model_copy.p_tot
     tot_prot_cons_id = model_ori.TOTAL_PROTEIN_CONSTRAINT_ID
-    assert model_ori.constraints[tot_prot_cons_id].ub == model_copy.constraints[tot_prot_cons_id].ub
+    assert model_ori.constraints[tot_prot_cons_id].ub == model_copy.constraints[tot_prot_cons_id].ub
+
+def set_up_ecoli_pam(sensitivity=True):
+    pam_data_file = os.path.join('tests', 'data', 'proteinAllocationModel_iML1515_EnzymaticData_241209.xlsx')
+    iml1515 = os.path.join('Models', 'iML1515.xml')
+    return set_up_pam(pam_data_file,
+                     iml1515,
+                     sensitivity=sensitivity,
+                     adjust_reaction_ids=False)
+
+def set_up_ecolicore_pam(sensitivity=True):
+    pam_data_file = os.path.join('tests', 'data',
+                                 'proteinAllocationModel_iML1515_EnzymaticData_core.xlsx')
+    ecolicore_gem = load_json_model(os.path.join('Models', 'e_coli_core.json'))
+
+    # Apply
+    return set_up_pam(pam_data_file,
+                               ecolicore_gem,
+                               total_protein=0.1699,
+                               sensitivity=sensitivity,
+                               adjust_reaction_ids=True)

tests/unit_tests/test_utils/test_pam_generation.py

@@ -6,7 +6,7 @@
 import pytest
 
 from Scripts.toy_ec_pam import build_toy_gem
-from src.utils.pam_generation import parse_reaction2protein, set_up_pam
+from src.PAModelpy.utils.pam_generation import parse_reaction2protein, set_up_pam
 
 def test_if_rxn2protein_info_is_correctly_parsed():
     # Arrange
@@ -20,6 +20,8 @@ def test_if_rxn2protein_info_is_correctly_parsed():
                                   'direction':['f','f', 'f', 'f', 'b']
                                   }
                                  )
+    print(toy_enzyme_db)
+
     toy_model = build_toy_gem()
 
     expected_rxn2protein = {
@@ -49,15 +51,17 @@ def test_if_rxn2protein_info_is_correctly_parsed():
     expected_protein2gpr = {'E1': [['gene1']], 'E2a': [['gene2a']], 'E2b_E2c': [['gene2b', 'gene2c']], 'E3': [['gene3']]}
 
     # Apply
-    rxn2protein, protein2gpr = parse_reaction2protein(toy_enzyme_db, toy_model)
+    rxn2protein, protein2gpr = parse_reaction2protein(toy_enzyme_db,
+                                                      toy_model,
+                                                      other_enzyme_id_pattern =  r'E[0-9][0-9]*[a-z]?')
 
     # Assert
     for output_dict, expected_dict in zip([rxn2protein, protein2gpr], [expected_rxn2protein, expected_protein2gpr]):
         assert all([expected_dict[key] == value for key, value in output_dict.items()])
 
 def test_if_set_up_pam_can_build_ecolicore_pam():
     #Arrange
-    pam_data_file = os.path.join('Data', 'proteinAllocationModel_iML1515_EnzymaticData_core.xlsx')
+    pam_data_file = os.path.join('tests','data', 'proteinAllocationModel_iML1515_EnzymaticData_core.xlsx')
     ecolicore_gem = cobra.io.load_json_model(os.path.join('Models', 'e_coli_core.json'))
 
     #Apply
@@ -74,14 +78,14 @@ def test_if_set_up_pam_can_build_ecolicore_pam():
 
 def test_if_set_up_pam_can_build_iML1515():
     #Arrange
-    pam_data_file = os.path.join('Results', '1_preprocessing', 'proteinAllocationModel_iML1515_EnzymaticData_241209.xlsx')
+    pam_data_file = os.path.join('tests','data', 'proteinAllocationModel_iML1515_EnzymaticData_241209.xlsx')
     iml1515 = os.path.join('Models', 'iML1515.xml')
 
     #Apply
     pam = set_up_pam(pam_data_file,
                                iml1515,
                                sensitivity=False,
-                               adjust_reaction_ids=True)
+                               adjust_reaction_ids=False)
 
     pam.optimize()