diff --git a/openff/toolkit/topology/molecule.py b/openff/toolkit/topology/molecule.py index 2ce8e0097..60d1cf383 100644 --- a/openff/toolkit/topology/molecule.py +++ b/openff/toolkit/topology/molecule.py @@ -4621,8 +4621,10 @@ def from_qcschema( to the: * ``.molecule`` attribute of a SinglepointDatasetEntry (single conformer) - * ``.initial_molecule`` attribute of an OptimizationDatasetEntry or GridoptimizationDatasetEntry (single conformer) - * ``initial_molecules`` attribute of a TorsiondriveDatasetEntry (one or more conformers, in the order that they appear when accessing the ``initial_molecules`` attribute on the Entry object) + * ``.initial_molecule`` attribute of an OptimizationDatasetEntry or + GridoptimizationDatasetEntry (single conformer) + * ``initial_molecules`` attribute of a TorsiondriveDatasetEntry (one or more conformers, in the + order that they appear when accessing the ``initial_molecules`` attribute on the Entry object) If these QC molecules have their ``.id`` fields populated, the returned OpenFF Molecule will have a dict mapping QC IDs to conformer numbers (``offmol.properties["initial_molecules"]``) @@ -4632,7 +4634,8 @@ def from_qcschema( field, which will be taken from the following locations, if available, in the following order of priority: - * The input's ``attributes`` attribute (set on QCFractal DatasetEntry objects, such as ``SinglepointDatasetEntry`` and ``TorsiondriveDatasetEntry``) + * The input's ``attributes`` attribute (set on QCFractal DatasetEntry objects, such as + ``SinglepointDatasetEntry`` and ``TorsiondriveDatasetEntry``) * The input's ``identifiers`` attribute (set on QCSchema Molecules made after QCFractal 0.50) * The input's ``extras`` attribute (the information was typically set on QCSchema Molecules as part of OpenFF's QC data submission pipeline before QCFractal 0.50)