Enamine was searching for the wrong molecule (with low score, #68)

cole-group · May 26, 2024 · 43ab8bb · 43ab8bb
1 parent 2a369cf
commit 43ab8bb
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/fegrow/package.py b/fegrow/package.py
@@ -1153,7 +1153,7 @@ def add_enamine_molecules(self, n_best=1, results_per_search=100, remove_scaffol
  scaffold = self._scaffolds[0]
 
  # get the best performing molecules
- vl = self.df.sort_values(by="score")
+ vl = self.df.sort_values(by="score", ascending=False)
  best_vl_for_searching = vl[:n_best]
 
  # nothing to search for yet