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.