From fc3476137a2c8333095812f5089356fca39531be Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Wed, 4 Mar 2026 10:44:40 -0800 Subject: [PATCH 1/2] add test that captures failed roundtrip --- .../tests/setup/test_network_planning.py | 20 +++++++++++++++++++ 1 file changed, 20 insertions(+) diff --git a/src/openfe/tests/setup/test_network_planning.py b/src/openfe/tests/setup/test_network_planning.py index 0449b0985..4f2d973a8 100644 --- a/src/openfe/tests/setup/test_network_planning.py +++ b/src/openfe/tests/setup/test_network_planning.py @@ -594,6 +594,26 @@ def test_generate_network_from_names(self, atom_mapping_basic_test_files, lomap_ actual_edges = {(e.componentA.name, e.componentB.name) for e in network.edges} assert set(requested_names) == actual_edges + def test_roundtrip(self, atom_mapping_basic_test_files, lomap_old_mapper): + ligands = list(atom_mapping_basic_test_files.values()) + + requested_names = [ + ("toluene", "2-naftanol"), + ("2-methylnaphthalene", "2-naftanol"), + ] + + network = openfe.setup.ligand_network_planning.generate_network_from_names( + ligands=ligands, + names=requested_names, + mapper=lomap_old_mapper, + ) + + new_network = openfe.LigandNetwork.from_dict(network.to_dict()) + + assert new_network.nodes == network.nodes + assert new_network.edges == network.edges + assert new_network == network + def test_generate_network_from_names_bad_name_error( self, atom_mapping_basic_test_files, lomap_old_mapper ): From 230ba2f1e77b557742e5d4af332242f802b3bc41 Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Wed, 4 Mar 2026 13:44:48 -0800 Subject: [PATCH 2/2] add pickleoptions setting --- src/openfe/tests/setup/test_network_planning.py | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/src/openfe/tests/setup/test_network_planning.py b/src/openfe/tests/setup/test_network_planning.py index 4f2d973a8..f1c3e2278 100644 --- a/src/openfe/tests/setup/test_network_planning.py +++ b/src/openfe/tests/setup/test_network_planning.py @@ -595,6 +595,11 @@ def test_generate_network_from_names(self, atom_mapping_basic_test_files, lomap_ assert set(requested_names) == actual_edges def test_roundtrip(self, atom_mapping_basic_test_files, lomap_old_mapper): + from rdkit.Chem import AllChem + + AllChem.SetDefaultPickleProperties(AllChem.PropertyPickleOptions.AllProps) + assert AllChem.GetDefaultPickleProperties() == 65535 + ligands = list(atom_mapping_basic_test_files.values()) requested_names = [