From 3a5d8e910010080158e024fe2e9cedea83fa1979 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 10 Nov 2023 05:32:48 -0500 Subject: [PATCH] Corrected error creating new structures --- from_smiles_step/from_smiles.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/from_smiles_step/from_smiles.py b/from_smiles_step/from_smiles.py index 76f3ceb..63fb467 100644 --- a/from_smiles_step/from_smiles.py +++ b/from_smiles_step/from_smiles.py @@ -102,7 +102,7 @@ def run(self): notation = P["notation"] # Get the system - system, configuration = self.get_system_configuration(P) + system, configuration = self.get_system_configuration(P, same_as=None) # Create the structure in the given configuration text = P["smiles string"]