diff --git a/chemlactica/mol_opt/utils.py b/chemlactica/mol_opt/utils.py index 23d7fcc..04d0953 100644 --- 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 )