refactor changes

ppdebreuck · Sep 17, 2020 · 055787f · 055787f
1 parent b68b9b4
commit 055787f
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Showing 2 changed files with 4 additions and 3 deletions.
diff --git a/modnet/__init__.py b/modnet/__init__.py
@@ -1 +1 @@
-__version__ = "0.1.5"
+__version__ = "0.1.6"
diff --git a/modnet/models.py b/modnet/models.py
@@ -69,7 +69,8 @@ def __init__(self,targets,weights,num_neurons=[[64],[32],[16],[16]], n_feat=300,
 
     def fit(self,data:MODData, val_fraction = 0.0, val_key = None, lr=0.001, epochs = 200, batch_size = 128, xscale='minmax',yscale=None):
 
-        print('new')
+        if self.n_feat > len(data.get_optimal_descriptors()):
+            raise RuntimeError("The model requires more features than computed in data. Please reduce n_feat below or equal to {}".format(len(data.get_optimal_descriptors())))
         self.xscale = xscale
         self.target_names = data.names
         self.optimal_descriptors = data.get_optimal_descriptors()
@@ -137,7 +138,7 @@ def predict(self,data):
             p = np.array(self.model.predict(x))[:,0].transpose()
         predictions = pd.DataFrame(p)
         predictions.columns = self.targets_flatten
-        predictions.index = data.ids
+        predictions.index = data.structure_ids
 
         return predictions