OERxnAutomapper

Attention

This is a preliminary API and may be improved based on user feedback. It is currently available in C++ and Python.

class OERxnAutomapper

Applies reactant and product reaction mapping correspondence information to a reaction molecule.

See also

• OERxnAutomapperOption class

Constructors

OERxnAutomapper() -> OERxnAutomapper

Default constructor that initializes an OERxnAutomapper object.

OERxnAutomapper(opts: OERxnAutomapperOptions) -> OERxnAutomapper

Constructor that initializes an OERxnAutomapper object with the provided option class settings.

OERxnAutomapper(arg2: OERxnAutomapper) -> OERxnAutomapper

Copy constructor.

AutoMapRxn

AutoMapRxn(rxn: Union[OEGraphMol,OEMol,OEQMol]) -> int

Requests the provided reaction be processed to apply atom-atom mapping correspondence.

See also

• OERxnAutomapStatus namespace

GetOptions

GetOptions() -> OERxnAutomapperOptions

Returns the internal option class that controls the automap activities.