Merge pull request #7 from kamerlinlab/fix_estim_feat_directs

Fix to function that estimates feature directions
kamerlinlab · Feb 13, 2024 · adebe90 · adebe90
2 parents 632a050 + a4f222d
commit adebe90
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diff --git a/Changelog.md b/Changelog.md
@@ -1,5 +1,12 @@
 ## Change Log
 
+0.3.4 (13/02/2024)
+*****
+
+#### Fixed:
+- Remove bug from "estimate_feature_directions" function.  
+
+
 Between 0.3.1 to 0.3.3 (04/10/2023)
 *****
 

diff --git a/key_interactions_finder/post_proccessing.py b/key_interactions_finder/post_proccessing.py
@@ -775,8 +775,9 @@ def estimate_feature_directions(self) -> None:
 
         per_class_datasets = {}
         for class_name in self.stat_model.class_names:
-            per_class_datasets[class_name] = self.stat_model.scaled_dataset[(
+            single_class_dataset = self.stat_model.scaled_dataset[(
                 self.stat_model.scaled_dataset["Target"] == class_name)]
+            per_class_datasets[class_name] = single_class_dataset.drop(columns=["Target"]) 
 
         avg_contact_scores = {}
         self.feature_directions = {}

diff --git a/setup.py b/setup.py
@@ -1,6 +1,6 @@
 from setuptools import setup, find_packages
 
-VERSION = "0.3.3"
+VERSION = "0.3.4"
 DESCRIPTION = "Python package for MD simulation analysis"
 LONG_DESCRIPTION = """
     A python package to identify the key molecular interactions that regulate any conformational change."""