From 3a5d8e910010080158e024fe2e9cedea83fa1979 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 10 Nov 2023 05:32:48 -0500 Subject: [PATCH 1/2] 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"] From 5b5b4232ff3b427492e00246342d347a0b5e54e7 Mon Sep 17 00:00:00 2001 From: Paul Saxe Date: Fri, 10 Nov 2023 05:34:34 -0500 Subject: [PATCH 2/2] Preparing for release --- HISTORY.rst | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/HISTORY.rst b/HISTORY.rst index a70f35c..a972412 100644 --- a/HISTORY.rst +++ b/HISTORY.rst @@ -2,6 +2,10 @@ History ======= +2023.11.10 -- Bugfix: New configurations created incorrectly + * New configurations made from other systems could remove the atoms in those + systems. + 2023.11.9.1 -- Removed using structure names when perceiving type * Using structure names is too dangerous to use by perceiving if text is a name of SMILES and there is no easy test for valid SMILES. So change to only using names