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connordavel committed Jul 13, 2023
1 parent 65c8386 commit 6357a47
Showing 1 changed file with 10 additions and 5 deletions.
15 changes: 10 additions & 5 deletions openff/toolkit/topology/topology.py
Original file line number Diff line number Diff line change
Expand Up @@ -1536,7 +1536,7 @@ def from_pdb(
unique_molecules: Optional[Iterable[Molecule]] = None,
toolkit_registry=GLOBAL_TOOLKIT_REGISTRY,
_custom_substructures: Dict[str, str] = {},
_additional_substructures: Optional[Iterable[Molecule]] = None,
_additional_molecules: Optional[Iterable[Molecule]] = None,
):
"""
Loads supported or user-specified molecules from a PDB file.
Expand Down Expand Up @@ -1616,9 +1616,14 @@ def from_pdb(
PDB. See above for details.
toolkit_registry : ToolkitRegistry. Default = None
The ToolkitRegistry to use as the cheminformatics backend.
_additional_substructures : Iterable of Molecule, Default = None
_custom_substructures: Dict[str, str], Default = {}
Experimental and unstable. Dictionary where keys are the names of new substructures
(cannot overlap with existing amino acid names) and the values are the new substructure
entries that follow the same format as those used in the amino acid substructure library
_additional_molecules : Iterable of Molecule, Default = None
Experimental and unstable. Molecule with atom.metadata["substructure_atom"] =
True or False for all atoms.
True or False for all atoms. Currently only stable for independent, standalone
molecules not bonded to a larger protein/molecule. (For that use _custom_substructures)
Returns
-------
Expand Down Expand Up @@ -1700,8 +1705,8 @@ def from_pdb(

substructure_dictionary["ADDITIONAL_SUBSTRUCTURE"] = {}

if _additional_substructures:
for mol in _additional_substructures:
if _additional_molecules:
for mol in _additional_molecules:
label_mol = Molecule(mol)
c = 0
label_mol.properties["atom_map"] = {}
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