From 00cc2a37294280922d27505eae2eefa29e488f3f Mon Sep 17 00:00:00 2001 From: Alyssa Travitz Date: Tue, 16 Dec 2025 13:15:28 -0800 Subject: [PATCH] try more explicit import --- openfe/tests/conftest.py | 4 ++-- openfe/tests/dev/serialization_test_templates.py | 4 ++-- openfe/utils/atommapping_network_plotting.py | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/openfe/tests/conftest.py b/openfe/tests/conftest.py index 5e304b69..aa7fb57a 100644 --- a/openfe/tests/conftest.py +++ b/openfe/tests/conftest.py @@ -18,7 +18,7 @@ from openff.toolkit import ForceField from openff.units import unit as offunit from openmm import unit as ommunit from rdkit import Chem -from rdkit.Chem import AllChem +from rdkit.Chem.AllChem import Compute2DCoords import openfe from openfe.protocols.openmm_rfe import RelativeHybridTopologyProtocol @@ -117,7 +117,7 @@ def pytest_configure(config): def mol_from_smiles(smiles: str) -> Chem.Mol: m = Chem.MolFromSmiles(smiles) - AllChem.Compute2DCoords(m) + Compute2DCoords(m) return m diff --git a/openfe/tests/dev/serialization_test_templates.py b/openfe/tests/dev/serialization_test_templates.py index c0cdd334..522f145c 100644 --- a/openfe/tests/dev/serialization_test_templates.py +++ b/openfe/tests/dev/serialization_test_templates.py @@ -11,7 +11,7 @@ # {GUFE_VERSION} from rdkit import Chem -from rdkit.Chem import AllChem +from rdkit.Chem.AllChem import Compute2DCoords from openfe import LigandAtomMapping, LigandNetwork, SmallMoleculeComponent @@ -27,7 +27,7 @@ writer.close() def mol_from_smiles(smiles: str) -> Chem.Mol: m = Chem.MolFromSmiles(smiles) - AllChem.Compute2DCoords(m) + Compute2DCoords(m) return m diff --git a/openfe/utils/atommapping_network_plotting.py b/openfe/utils/atommapping_network_plotting.py index 90ad6680..bd5ffc33 100644 --- a/openfe/utils/atommapping_network_plotting.py +++ b/openfe/utils/atommapping_network_plotting.py @@ -7,7 +7,7 @@ import matplotlib from gufe.visualization.mapping_visualization import ( draw_one_molecule_mapping, ) -from rdkit import Chem +from rdkit.Chem.Draw.rdMolDraw2D import MolDraw2DCairo from openfe import LigandNetwork, SmallMoleculeComponent from openfe.utils.custom_typing import MPL_MouseEvent @@ -42,7 +42,7 @@ class AtomMappingEdge(Edge): molA_to_molB: Dict[int, int], ): # create the image in a format matplotlib can handle - d2d = Chem.Draw.rdMolDraw2D.MolDraw2DCairo(300, 300, 300, 300) + d2d = MolDraw2DCairo(300, 300, 300, 300) d2d.drawOptions().setBackgroundColour((1, 1, 1, 0.7)) # TODO: use a custom draw2d object; figure size from transforms img_bytes = draw_one_molecule_mapping(