fix: update DFG logo link and fix prediction api for mass spectra

README.md

@@ -38,6 +38,6 @@ Funded by the [Deutsche Forschungsgemeinschaft (DFG, German Research Foundation)
 
 
 [DFG]: https://www.dfg.de/en/
-[DFG Logo]: https://www.dfg.de/zentralablage/bilder/service/logos_corporate_design/logo_negativ_267.png
+[DFG Logo]: https://chemotion.net/img/logos/DFG_logo.png
 [LICENSE]: LICENSE
 [INSTALL]: INSTALL.md

chem_spectra/controller/inference_api.py

@@ -94,7 +94,7 @@ def chemspectra_predict_ms():
     spectrum = FileContainer(request.files['spectrum'])
     molfile = FileContainer(request.files['molfile'])
     mm = MoleculeModel(molfile, layout)
-    tm = TraModel(spectrum, molfile=None, params={'ext': 'jdx'}).to_composer()
+    tm, _ = TraModel(spectrum, molfile=None, params={'ext': 'jdx'}).to_composer()
     if ((type(tm) is dict) and "invalid_molfile" in tm):
         return json.dumps(tm)
 

chem_spectra/lib/composer/base.py

@@ -84,17 +84,20 @@ def __create_sample_description(self):
         ]
 
         detector = self.core.params.get('detector')
+        jcamp_idx = self.core.params.get('jcamp_idx')
 
         if detector:
-            jcamp_idx = self.core.params.get('jcamp_idx')
-            curve = detector['curves'][jcamp_idx]
-            selected_detector = curve.get('selectedDetector', {})
+            curves = detector['curves']
+            curve_to_update = next((curve for curve in curves if curve.get('curveIdx') == jcamp_idx), None)
+
+            if curve_to_update:
+                selected_detector = curve_to_update.get('selectedDetector', {})
 
-            if isinstance(selected_detector, dict):
-                name = selected_detector.get('name')
-
-                if name:
-                    spl_desc.append('##$DETECTOR={}\n'.format(name))
+                if isinstance(selected_detector, dict):
+                    name = selected_detector.get('name')
+                    
+                    if name:
+                        spl_desc.append('##$DETECTOR={}\n'.format(name))
 
         return spl_desc
 

setup.py

@@ -6,7 +6,7 @@
 
 setup(
     name='chem-spectra-app',
-    version='1.1.0',
+    version='1.1.1',
     packages=find_packages(),
     include_package_data=True,
     zip_safe=False,