corrected indentation error on swisslipids; in loader use inchi inste…

…ad of smiles
saezlab · Nov 7, 2024 · 8c7ed24 · 8c7ed24
1 parent 07c34c1
commit 8c7ed24
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git a/omnipath_metabo/schema/_main.py b/omnipath_metabo/schema/_main.py
@@ -91,7 +91,7 @@ def chem_properties_populate(self):
         query = text(r"""
             UPDATE identifiers
             SET
-                is_polymer = (structures.smiles ~ '.*\)n.*'),
+                is_polymer = (structures.inchi ~ '.*\)n.*'),
                 has_conformation = (structures.smiles ~ '.*[\\/]=.*'),
                 has_stereo = (structures.smiles ~ '.*@.*'),
                 complete_formula = NOT (structures.smiles ~ '.*\*.*')
@@ -146,7 +146,7 @@ def load(self):
         with raw_con.cursor() as cursor:
 
             query = """
-                INSERT INTO structures (name, smiles) VALUES %s ON CONFLICT (smiles) DO nothing;
+                INSERT INTO structures (name, smiles, inchi) VALUES %s ON CONFLICT (inchi) DO nothing;
                 """
             _log("loading insert statments for structures table")
             cached_resource = Tee(

diff --git a/omnipath_metabo/schema/_structure.py b/omnipath_metabo/schema/_structure.py
@@ -118,10 +118,10 @@ class SwissLipids():
     name = 'SwissLipids'
     def __iter__(self):
         for met in swisslipids.swisslipids_lipids():
-                if met['Mass (pH7.3)'] == '':
-                    mass = 0
-                else:
-                    mass = met['Mass (pH7.3)']
+            if met['Mass (pH7.3)'] == '':
+                mass = 0
+            else:
+                mass = met['Mass (pH7.3)']
 
             yield {
                 'structure': (