From 800278b455bab84a173bbcd0b44964a9cea492c1 Mon Sep 17 00:00:00 2001 From: tigranfah Date: Wed, 22 May 2024 01:03:58 +0400 Subject: [PATCH] fix entry dublicates in pool issue --- chemlactica/mol_opt/utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/chemlactica/mol_opt/utils.py b/chemlactica/mol_opt/utils.py index 256b4c2..aa61c93 100644 --- a/chemlactica/mol_opt/utils.py +++ b/chemlactica/mol_opt/utils.py @@ -105,7 +105,7 @@ def add(self, entries: List, diversity_score=1.0): 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 )