fix: advanced search issue fix

Steinbeck-Lab · Dec 11, 2024 · b600bb8 · b600bb8
1 parent 0e89a30
commit b600bb8
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Showing 4 changed files with 337 additions and 59 deletions.
diff --git a/app/Console/Commands/GeneratePropertiesJson.php b/app/Console/Commands/GeneratePropertiesJson.php
@@ -113,6 +113,7 @@ public function handle()
 
             // Determine the key for the JSON output
             $key = $invertedFilterMap[$column] ?? $column;
+            $columnData['key'] = $key;
 
             // Add the column data using the determined key
             $jsonOutput[$key] = $columnData;

diff --git a/app/Helper.php b/app/Helper.php
@@ -441,25 +441,30 @@ function getFilterMap()
     return [
         'mf' => 'molecular_formula',
         'mw' => 'molecular_weight',
+        'emw' => 'exact_molecular_weight',
         'hac' => 'heavy_atom_count',
         'tac' => 'total_atom_count',
-        'arc' => 'aromatic_ring_count',
+        'arc' => 'aromatic_rings_count',
         'rbc' => 'rotatable_bond_count',
-        'mrc' => 'minimal_number_of_rings',
+        'mrc' => 'number_of_minimal_rings',
         'fc' => 'formal_charge',
         'cs' => 'contains_sugar',
         'crs' => 'contains_ring_sugars',
         'cls' => 'contains_linear_sugars',
-        'npl' => 'np_likeness_score',
+        'np' => 'np_likeness',
+        'qed' => 'qed_drug_likeliness',
         'alogp' => 'alogp',
-        'topopsa' => 'topo_psa',
-        'fsp3' => 'fsp3',
-        'hba' => 'h_bond_acceptor_count',
-        'hbd' => 'h_bond_donor_count',
+        'topopsa' => 'topological_polar_surface_area',
+        'fcsp3' => 'fractioncsp3',
+        'fragments' => 'fragments',
+        'fws' => 'fragments_with_sugar',
+        'hba' => 'hydrogen_bond_acceptors',
+        'hbd' => 'hydrogen_bond_donors',
         'ro5v' => 'rule_of_5_violations',
-        'lhba' => 'lipinski_h_bond_acceptor_count',
-        'lhbd' => 'lipinski_h_bond_donor_count',
-        'lro5v' => 'lipinski_rule_of_5_violations',
+        'lhba' => 'hydrogen_bond_acceptors_lipinski',
+        'lhbd' => 'hydrogen_bond_donors_lipinski',
+        'lro5v' => 'lipinski_rule_of_five_violations',
+        'vdwv' => 'van_der_walls_volume',
         'ds' => 'found_in_databases',
         'class' => 'chemical_class',
         'subclass' => 'chemical_sub_class',