tests added

mpecchi · May 8, 2024 · 8401b76 · 8401b76
1 parent 01044f1
commit 8401b76
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Showing 5 changed files with 653 additions and 78 deletions.
diff --git a/src/gcms_data_analysis/gcms.py b/src/gcms_data_analysis/gcms.py
@@ -453,6 +453,14 @@ def add_iupac_to_files_and_calibrations(self):
     def create_tanimoto_and_molecular_weight_similarity_dfs(
         self,
     ) -> tuple[pd.DataFrame, pd.DataFrame]:
+        if not self.files:
+            self.load_all_files()
+        if not self.calibrations:
+            self.load_calibrations()
+        if self.compounds_properties is None:
+            self.load_compounds_properties()
+        if self.dict_names_to_iupacs is None:
+            self.create_dict_names_to_iupacs()
         if "iupac_name" not in list(self.files.values())[0].columns:
             self.add_iupac_to_files_and_calibrations()
         prop_index_iupac = self.compounds_properties.set_index("iupac_name")

diff --git a/tests/data_minimal_case/compounds_properties.xlsx b/tests/data_minimal_case/compounds_properties.xlsx
diff --git a/tests/data_minimal_case/files_info.xlsx b/tests/data_minimal_case/files_info.xlsx
diff --git a/tests/data_minimal_case/output/plots/plot.png b/tests/data_minimal_case/output/plots/plot.png