Merge branch 'mol_opt' of https://github.com/YerevaNN/ChemLactica int…

…o mol_opt
YerevaNN · May 22, 2024 · d9f85d1 · d9f85d1
2 parents 1306842 + 800278b
commit d9f85d1
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/chemlactica/mol_opt/utils.py b/chemlactica/mol_opt/utils.py
@@ -107,7 +107,7 @@ def add(self, entries: List, diversity_score=1.r9):
             insert = True
             for e in new_optim_entries:
                 if (
-                    entry == e
+                    entry.last_entry == e.last_entry
                     or tanimoto_dist_func(
                         entry.last_entry.fingerprint, e.last_entry.fingerprint
                     )