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()

Default constructor that initializes an OERxnAutomapper object.

OERxnAutomapper(const OERxnAutomapperOptions& opts)

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

OERxnAutomapper(const OERxnAutomapper& rhs)

Copy constructor.

AutoMapRxn

unsigned AutoMapRxn(OEMolBase& rxn)

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

See also

• OERxnAutomapStatus namespace

GetOptions

const OERxnAutomapperOptions& GetOptions() const
OERxnAutomapperOptions& GetOptions()

Returns the internal option class that controls the automap activities.