Added models for iupac_name and alternate names

ckanext/rdkit_visuals/blueprint.py

@@ -0,0 +1,16 @@
+# encoding: utf-8
+
+from flask import Blueprint, redirect, url_for
+
+from ckan.plugins.toolkit import c, render, request
+import ckan.lib.helpers as h
+from ckanext.sparql_interface.utils import sparql_query_SPARQLWrapper as utils_sparqlQuery
+from flask import Response
+
+
+rdkit_visuals_blueprint = Blueprint(u'rdkit_visuals',__name__)
+
+@rdkit_visuals_blueprint.add_url_rule(u'/localhost:5000/dataset/<package_name>')
+def display_image(package_name):
+    return render('')
+

ckanext/rdkit_visuals/controllers/display_image.py

@@ -6,7 +6,6 @@
 from ckanext.related_resources.models.related_resources import RelatedResources as related_resources
 from ckanext.rdkit_visuals.models.molecule_rel import MolecularRelationData as molecule_rel
 
-
 class RdkitVisualsController():
 
     def display_image(package_name):

ckanext/rdkit_visuals/models/molecule_rel.py

@@ -128,9 +128,12 @@ def get_molecule_data_by_package_id(cls, package_id):
             cls.molecules_id
         ).filter(cls.package_id == package_id).subquery()
 
-        molecule_data = Session.query(Molecules.inchi).filter(Molecules.id.in_(molecules_sub_query)).all()
+        inchi = Session.query(Molecules.inchi).filter(Molecules.id.in_(molecules_sub_query)).all()
+        iupac_name = Session.query(Molecules.iupac_name).filter(Molecules.id.in_(molecules_sub_query)).all()
+
+        return inchi,iupac_name
+
 
-        return molecule_data
 
 
 # relationship to build between molecules and packages

ckanext/rdkit_visuals/models/molecule_tab.py

@@ -24,17 +24,18 @@ class Molecules(Base):
     inchi = Column(_types.String)
     smiles = Column(_types.String)
     inchi_key = Column(_types.String)
-
     exact_mass = Column(Float)
     mol_formula = Column(_types.String)
+    iupac_name = Column(_types.String)
+    alternate_names = Column(_types.String)
 
     # Relationship with the Package model
     # package = relationship('Package')
 
     # Additional methods can be added here as needed
 
     @classmethod
-    def create(cls, inchi, smiles, inchi_key, exact_mass, mol_formula):
+    def create(cls, inchi, smiles, inchi_key, exact_mass, mol_formula,iupac_name, alternate_names):
         """
         Create a new Molecule entry and store it in the database.
 
@@ -48,11 +49,13 @@ def create(cls, inchi, smiles, inchi_key, exact_mass, mol_formula):
         :return: The created Molecule instance
         """
         new_molecule = cls(
-            inchi=inchi,
+            inchi=inchi.strip(),
             smiles=smiles,
             inchi_key=inchi_key,
             exact_mass=exact_mass,
-            mol_formula=mol_formula
+            mol_formula=mol_formula,
+            iupac_name = iupac_name,
+            alternate_names = alternate_names
         )
         Session.add(new_molecule)
         Session.commit()

ckanext/rdkit_visuals/plugin.py

@@ -20,6 +20,7 @@ def update_config(self, config):
         toolkit.add_resource('public/statics', 'ckanext-rdkit-visuals')
 
 
+    # IBlueprint
     def get_blueprint(self):
 
         blueprint = Blueprint(self.name, self.__module__)
@@ -33,9 +34,11 @@ def get_blueprint(self):
         )
         return blueprint
 
+
+    # ITemplate Helpers
     def get_helpers(self):
 
         return {'rdkit_visuals': RdkitVisualsController.display_image,
                 'molecule_data':RdkitVisualsController.molecule_data,
-                'alternate_names': RdkitVisualsController.alternames,
-                'related_values': RdkitVisualsController.related_resources,}
+               'alternate_names': RdkitVisualsController.alternames,
+               'related_values': RdkitVisualsController.related_resources,}