546 ai prompt support (#591)

* initial openAI integration * python reformatting * remove warning * make unselecting element in schema editor also unselect it in sessionStore * add openAI support for data changes * make API key secure * make AI prompts accessible by adding it to the menu bar * add axios * apply formatting changes --------- Co-authored-by: Logende <[email protected]>
MetaConfigurator · Jan 15, 2025 · 8e21f3c · 8e21f3c
1 parent e599186
commit 8e21f3c
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Showing 22 changed files with 2,103 additions and 250 deletions.
diff --git a/backend/app.py b/backend/app.py
diff --git a/backend/gunicorn_config.py b/backend/gunicorn_config.py
@@ -1,3 +1,3 @@
-bind = '0.0.0.0:5000'
+bind = "0.0.0.0:5000"
 workers = 4
-timeout = 120
+timeout = 120
diff --git a/documentation_user/examples/mof_synthesis/enrich_data.py b/documentation_user/examples/mof_synthesis/enrich_data.py
@@ -7,55 +7,53 @@
 from documentation_user.examples.mof_synthesis.utils import collectMetadata
 
 # Load JSON document with synthesis data
-with open('ecmofsynthesis.json') as f:
+with open("ecmofsynthesis.json") as f:
     data = json.load(f)
 
-with open('ecmofsynthesis.schema.json') as f:
+with open("ecmofsynthesis.schema.json") as f:
     schema = json.load(f)
 
 # Validate the JSON document
 validate(data, schema)
-print('Data validated successfully')
+print("Data validated successfully")
 
 
 result_data = []
 # Iterate over the JSON document and enrich it with metadata
-for index, entry in enumerate(data[('ecmofsynthesis')]):
+for index, entry in enumerate(data[("ecmofsynthesis")]):
 
-    metalSaltName = entry['metal_salt_name']
-    linkerName = entry['linker_name']
+    metalSaltName = entry["metal_salt_name"]
+    linkerName = entry["linker_name"]
 
     # Collect metadata for both molecules
     metalSaltMetadata = collectMetadata(metalSaltName)
     linkerMetadata = collectMetadata(linkerName)
 
     # draw both molecules and save to disk
-    if 'smiles' in metalSaltMetadata:
-        mol1 = Chem.MolFromSmiles(metalSaltMetadata['smiles'])
-        Draw.MolToFile(mol1, f'metal_salt_{metalSaltName}.png')
-    if 'smiles' in linkerMetadata:
-        mol2 = Chem.MolFromSmiles(linkerMetadata['smiles'])
-        Draw.MolToFile(mol2, f'linker_{linkerName}.png')
+    if "smiles" in metalSaltMetadata:
+        mol1 = Chem.MolFromSmiles(metalSaltMetadata["smiles"])
+        Draw.MolToFile(mol1, f"metal_salt_{metalSaltName}.png")
+    if "smiles" in linkerMetadata:
+        mol2 = Chem.MolFromSmiles(linkerMetadata["smiles"])
+        Draw.MolToFile(mol2, f"linker_{linkerName}.png")
 
     # Append metadata to the entry
     result_entry = entry
-    result_entry['metal_salt'] = metalSaltMetadata
-    result_entry['linker'] = linkerMetadata
+    result_entry["metal_salt"] = metalSaltMetadata
+    result_entry["linker"] = linkerMetadata
     result_data.append(result_entry)
 
 # Save the result data
-full_result = {
-    'ecmofsynthesis': result_data
-}
-with open('ecmofsynthesis_enriched.json', 'w') as f:
+full_result = {"ecmofsynthesis": result_data}
+with open("ecmofsynthesis_enriched.json", "w") as f:
     json.dump(full_result, f, indent=4)
 
-print('Enriched data saved to ecmofsynthesis_enriched.json')
+print("Enriched data saved to ecmofsynthesis_enriched.json")
 
 
 # Validate enriched data according to the schema for enriched files
-with open('ecmofsynthesis_enriched.schema.json') as f:
+with open("ecmofsynthesis_enriched.schema.json") as f:
     schema = json.load(f)
 
 validate(full_result, schema)
-print('Enriched data validated successfully')
+print("Enriched data validated successfully")
diff --git a/documentation_user/examples/mof_synthesis/utils.py b/documentation_user/examples/mof_synthesis/utils.py
@@ -54,16 +54,16 @@ def collectMetadata(compoundName: str):
     """
     compound = queryCompoundFromPubChem(compoundName)
     if compound is None:
-        print('Error: Could not find molecule in PubChem: ' + compoundName)
+        print("Error: Could not find molecule in PubChem: " + compoundName)
         return {}
 
     # Append metadata
     compoundMetadata = {
-        'cid': compound.cid,
-        'inchi_code': compound.inchi,
-        'smiles_code': compound.isomeric_smiles,
-        'iupac_name': compound.iupac_name,
-        'molecular_weight': float(compound.molecular_weight)
+        "cid": compound.cid,
+        "inchi_code": compound.inchi,
+        "smiles_code": compound.isomeric_smiles,
+        "iupac_name": compound.iupac_name,
+        "molecular_weight": float(compound.molecular_weight),
     }
 
     return compoundMetadata
diff --git a/meta_configurator/package-lock.json b/meta_configurator/package-lock.json
diff --git a/meta_configurator/package.json b/meta_configurator/package.json
@@ -29,6 +29,7 @@
     "@vueuse/core": "^10.6.0",
     "ajv": "^8.12.0",
     "ajv-formats": "^2.1.1",
+    "axios": "^1.7.9",
     "brace": "^0.11.1",
     "csv-parse": "^5.5.6",
     "dagrejs": "^0.2.1",

diff --git a/meta_configurator/src/components/panelType.ts b/meta_configurator/src/components/panelType.ts
@@ -3,11 +3,13 @@ import GuiEditorPanel from '@/components/panels/gui-editor/GuiEditorPanel.vue';
 import SchemaDiagramPanel from '@/components/panels/schema-diagram/SchemaDiagramPanel.vue';
 import DebugPanel from '@/components/panels/debug-panel/DebugPanel.vue';
 import {errorService} from '@/main';
+import AiPromptsPanel from './panels/ai-prompts/AiPromptsPanel.vue';
 
 export enum PanelType {
   GuiEditor = 'guiEditor',
   TextEditor = 'textEditor',
   SchemaDiagram = 'schemaDiagram',
+  AiPrompts = 'aiPrompts',
   Debug = 'debug',
 }
 
@@ -19,6 +21,8 @@ export function getComponentByPanelType(panelType: PanelType) {
       return CodeEditorPanel;
     case PanelType.SchemaDiagram:
       return SchemaDiagramPanel;
+    case PanelType.AiPrompts:
+      return AiPromptsPanel;
     case PanelType.Debug:
       return DebugPanel;
   }