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.

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.