Add molecule_name in tabe

ckanext/rdkit_visuals/models/molecule_rel.py

@@ -130,8 +130,9 @@ def get_molecule_data_by_package_id(cls, package_id):
 
         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()
+        molecule_name = Session.query(Molecules.molecule_name).filter(Molecules.id.in_(molecules_sub_query)).all()
 
-        return inchi,iupac_name
+        return inchi,iupac_name, molecule_name
 
 
 

ckanext/rdkit_visuals/models/molecule_tab.py

@@ -28,14 +28,15 @@ class Molecules(Base):
     mol_formula = Column(_types.String)
     iupac_name = Column(_types.String)
     alternate_names = Column(_types.String)
+    molecule_name = 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,iupac_name, alternate_names):
+    def create(cls, inchi, smiles, inchi_key, exact_mass, mol_formula,iupac_name, alternate_names, molecule_name):
         """
         Create a new Molecule entry and store it in the database.
 
@@ -55,7 +56,8 @@ def create(cls, inchi, smiles, inchi_key, exact_mass, mol_formula,iupac_name, al
             exact_mass=exact_mass,
             mol_formula=mol_formula,
             iupac_name = iupac_name,
-            alternate_names = alternate_names
+            alternate_names = alternate_names,
+            molecule_name = molecule_name
         )
         Session.add(new_molecule)
         Session.commit()

ckanext/rdkit_visuals/templates/snippets/ckanext_rdkit_visuals_rdkit_visuals.html

@@ -1,6 +1,6 @@
 
 {% set data_dict = { 'inchi': pkg.get('inchi'), 'smiles': pkg.get('smiles'), 'inchi_key': pkg.get('inchi_key'), 'exact_mass' : pkg.get('exactmass'),'molecular_formula': pkg.get('mol_formula') } %}
-{% set mol_formula,exact_mass,inchi,iupac_name = h.get_molecule_data(package_id = pkg.get('id')) %}
+{% set mol_formula,exact_mass,inchi,iupac_name,molecule_name = h.get_molecule_data(package_id = pkg.get('id')) %}
 {% set dest_url = h.url_for('rdkit_visuals.display_image', package_name = pkg.get('id'), _external=True) %}
 {% set molecule_formula = h.molecule_data(package_name = pkg.get('id'))  %}
 {% set alter_names = h.alternate_names(package_name = pkg.get('id')) %}
@@ -71,6 +71,13 @@ <h3>{{ _('Chemical Info') }}</h3>
            </tr>
          {% endif %}
 
+         {% if molecule_name %}
+           <tr>
+              <th width="25%" scope="row" class="dataset-label">{{ _("Molecule Name") }}</th>
+              <td  width="50%" class="dataset-details">{{ molecule_name }}</td>
+           </tr>
+         {% endif %}
+
          {% if data_dict.smiles %}
            <tr>
               <th scope="row" class="dataset-label">{{ _("SMILES") }}</th>