From 8c7ed24ae550f2e48cb004d8f305361a56c55703 Mon Sep 17 00:00:00 2001
From: unknown <treehyde1@gmail.com>
Date: Thu, 7 Nov 2024 14:06:53 +0100
Subject: [PATCH] corrected indentation error on swisslipids; in loader use
 inchi instead of smiles

---
 omnipath_metabo/schema/_main.py      | 4 ++--
 omnipath_metabo/schema/_structure.py | 8 ++++----
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/omnipath_metabo/schema/_main.py b/omnipath_metabo/schema/_main.py
index f9d901d..932a1fa 100644
--- 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
index 2d4bc71..ae1d590 100644
--- 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': (