Merge pull request #90 from 3dem/jamaliki-patch-1

Fix numbering and sort best_hits
3dem · Nov 22, 2023 · 8c48780 · 8c48780
2 parents 67dc3d9 + e287a76
commit 8c48780
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Showing 3 changed files with 5 additions and 3 deletions.
diff --git a/model_angelo/__init__.py b/model_angelo/__init__.py
@@ -5,4 +5,4 @@
 """
 
 
-__version__ = "1.0.9"
+__version__ = "1.0.10"
diff --git a/model_angelo/apps/hmm_search.py b/model_angelo/apps/hmm_search.py
@@ -219,6 +219,8 @@ def main(parsed_args):
     # Keep track of unique chains by target name with the lowest E-value and store separately
     min_evalue_indices = hits_df.groupby('target_name')['E-value'].idxmin()
     filtered_df = hits_df.loc[min_evalue_indices]
+    # Sort hits by lowest E-value to highest
+    filtered_df.sort_values(by=["E-value"], inplace=True)
     filtered_df.to_csv(os.path.join(parsed_args.output_dir, "best_hits.csv"), index=False)
 
     print("-" * 70)

diff --git a/model_angelo/utils/save_pdb_utils.py b/model_angelo/utils/save_pdb_utils.py
@@ -28,8 +28,8 @@
 
 class ModelAngeloMMCIFIO(MMCIFIO):
     def _save_dict(self, out_file):
-        auth_seq_id = deepcopy(self.dic["_atom_site.label_seq_id"])
-        label_seq_id = deepcopy(self.dic["_atom_site.auth_seq_id"])
+        label_seq_id = deepcopy(self.dic["_atom_site.label_seq_id"])
+        auth_seq_id = deepcopy(self.dic["_atom_site.auth_seq_id"])
         self.dic["_atom_site.label_seq_id"] = label_seq_id
         self.dic["_atom_site.auth_seq_id"] = auth_seq_id
         return super()._save_dict(out_file)
Original file line number	Diff line number	Diff line change
Expand Up		@@ -5,4 +5,4 @@
		"""


		__version__ = "1.0.9"
		__version__ = "1.0.10"