From 3e85baf423ae913a390d2da873bfd3e9bf939a4a Mon Sep 17 00:00:00 2001
From: unknown <treehyde1@gmail.com>
Date: Fri, 11 Oct 2024 14:44:13 +0200
Subject: [PATCH] populated identifier table

---
 omnipath_metabo/schema/_main.py      | 23 ++++++++++++++++++++---
 omnipath_metabo/schema/_structure.py |  2 +-
 2 files changed, 21 insertions(+), 4 deletions(-)

diff --git a/omnipath_metabo/schema/_main.py b/omnipath_metabo/schema/_main.py
index 006316e..87aa4d8 100644
--- a/omnipath_metabo/schema/_main.py
+++ b/omnipath_metabo/schema/_main.py
@@ -1,3 +1,4 @@
+import collections
 from sqlalchemy import text, select
 from sqlalchemy.dialects.postgresql import insert
 
@@ -86,9 +87,25 @@ def load(self):
         self.update_mol_column()
 
         select_str_ids = text('SELECT id, smiles FROM structures')
-        self.session.execute(select_str_ids)
-
-        insert_ids = insert(_structure.Identifier).values(
+        strids = {
+            id[1]: id[0]
+            for id in self.session.execute(select_str_ids)
+        }
+        
+        select_res_ids = text('SELECT id, name FROM resources')
+        resid= {
+            id[1]: id[0]
+            for id in self.session.execute(select_res_ids)
+        }
+        resource_key = resid[self.resource.name]
+        insert_ids = insert(_structure.Identifier).values([
+            {'identifier':id, 'structure_id': strids[smiles], 'resource_id': resource_key}
+            for smiles, _ids in ids.items()
+            for id in _ids
+        ])
+        self.session.execute(insert_ids)
+        self.session.commit()
+    
 
         #self.indexer()
 
diff --git a/omnipath_metabo/schema/_structure.py b/omnipath_metabo/schema/_structure.py
index 008e889..fc8516c 100644
--- a/omnipath_metabo/schema/_structure.py
+++ b/omnipath_metabo/schema/_structure.py
@@ -34,7 +34,7 @@ class Identifier(Base):
 class Resource(Base):
     __tablename__ = 'resources'
     id = Column(Integer, primary_key=True)
-    name = Column(String)
+    name = Column(String, unique = True, nullable = False)
     identifier = relationship('Identifier', backref='resource')