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fix docs for flake errors
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j-wags committed Jan 18, 2024
1 parent 5fd8e75 commit d0bb1f5
Showing 1 changed file with 6 additions and 3 deletions.
9 changes: 6 additions & 3 deletions openff/toolkit/topology/molecule.py
Original file line number Diff line number Diff line change
Expand Up @@ -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"]``)
Expand All @@ -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)
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