OERxnAutomapperOptions

Attention

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

class OERxnAutomapperOptions

This class represents the OERxnAutomapperOptions options class that encapsulates properties to control reaction mapping using OERxnAutomapper.

See also

Constructors

OERxnAutomapperOptions()

Default constructor that initializes an OERxnAutomapperOptions object with the following properties:

Default parameters of OERxnAutomapperOptions

Description

Option

Default value

Mapping Method

GetMappingMethod()

OERxnAutomapMethod.MCSMapping

MCS Mapping Mode

GetMCSExhaustiveMode()

false

Clear Mapping

GetClearMapping()

true

Extend Mapping

GetExtendMappedRegions()

true

Strict Mapping

GetStrictMapping()

false

OERxnAutomapperOptions(const OERxnAutomapperOptions &rhs)

Copy constructor.

operator=

OERxnAutomapperOptions &operator=(const OERxnAutomapperOptions &rhs)

Assignment operator.

GetClearMapping

bool GetClearMapping() const

Returns whether existing atom-atom mappings should be cleared prior to attempting the reaction mapping activity. Existing atom-atom mappings may be used to guide the reaction mapping activity if not cleared.

GetExtendMappedRegions

bool GetExtendMappedRegions() const

Returns whether unassigned mapped regions can be augmented with unambiguous reactant and product atom correspondences to maximize the size of the reaction mapping.

GetMappingMethod

unsigned GetMappingMethod() const

Returns the requested mapping method to use for the reaction mapping correspondence.

GetMCSExhaustiveMode

bool GetMCSExhaustiveMode() const

Returns whether the exhaustive MCS mapping mode should being used when the automapping is using the MCS method.

GetStrictMapping

bool GetStrictMapping() const

Returns the requested activation state for strict reaction mapping validation activities.

SetClearMapping

bool SetClearMapping(bool flag)

Sets whether existing atom-atom mappings should be cleared prior to attempting the reaction mapping activity. Existing atom-atom mappings may be used to guide the reaction mapping activity if not cleared.

SetExtendMappedRegions

bool SetExtendMappedRegions(bool flag)

Sets whether unassigned mapped regions can be augmented with unambiguous reactant and product atom correspondences to maximize the size of the reaction mapping.

SetMappingMethod

bool SetMappingMethod(unsigned method)

Sets the requested mapping method to use for the reaction mapping correspondence. This is simply a placeholder for future methods, currently only an MCS mapping approach is available.

SetMCSExhaustiveMode

bool SetMCSExhaustiveMode(bool flag)

Sets whether the slower exhaustive MCS mapping mode should be used when the automapping is using the MCS method.

SetStrictMapping

bool SetStrictMapping(bool flag)

Enables or disables strict reaction mapping validation activities.