Inheritance diagram for CDPL.Chem.ReactionSubstructureSearch:

Public Member Functions
None	__init__ ()
	Constructs and initializes a `ReactionSubstructureSearch` instance.

None	__init__ (Reaction query)
	Constructs and initializes a `ReactionSubstructureSearch` instance for the specified query reaction pattern. More...

int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

bool	mappingExists (Reaction target)
	Tells whether the query reaction pattern matches the specified target reaction. More...

bool	findMappings (Reaction target)
	Searches for all possible atom/bond between the query reaction pattern and the specified target reaction. More...

int	getNumMappings ()
	Returns the number of atom/bond mappings that were recorded in the last call to findMappings(). More...

AtomBondMapping	getMapping (int idx)
	Returns a reference to the stored atom/bond mapping object at index idx. More...

None	uniqueMappingsOnly (bool unique)
	Allows to specify whether or not to store only unique atom/bond mappings. More...

bool	uniqueMappingsOnly ()
	Tells whether duplicate atom/bond mappings are discarded. More...

int	getMaxNumMappings ()
	Returns the specified limit on the number of stored atom/bond mappings. More...

None	setMaxNumMappings (int max_num_mappings)
	Allows to specify a limit on the number of stored atom/bond mappings. More...

int	getEnabledReactionRoles ()
	Tells which reaction component roles are considered in the search for matching reaction substructures. More...

None	setEnabledReactionRoles (int roles)
	Allows the reaction role specific exclusion of query and target components from the search for matching reaction substructures. More...

None	setQuery (Reaction query)
	Allows to specify a new query reaction pattern. More...

AtomBondMapping	__getitem__ (int idx)

int	__len__ ()

bool	__nonzero__ (Reaction self)

bool	__bool__ (Reaction self)

Properties
	objectID = property(getObjectID)

	enabledReactionRoles = property(getEnabledReactionRoles, setEnabledReactionRoles)

	numMappings = property(getNumMappings)

	uniqueMappings = property(uniqueMappingsOnly, uniqueMappingsOnly)

	maxNumMappings = property(getMaxNumMappings, setMaxNumMappings)

Detailed Description

ReactionSubstructureSearch.

Constructor & Destructor Documentation

◆ init()

None CDPL.Chem.ReactionSubstructureSearch.__init__ ( Reaction query )

Constructs and initializes a ReactionSubstructureSearch instance for the specified query reaction pattern.

Parameters

query The query reaction.

Member Function Documentation

◆ getObjectID()

int CDPL.Chem.ReactionSubstructureSearch.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python ReactionSubstructureSearch instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two ReactionSubstructureSearch instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns: The numeric ID of the internally referenced C++ class instance.

◆ mappingExists()

bool CDPL.Chem.ReactionSubstructureSearch.mappingExists ( Reaction target )

Tells whether the query reaction pattern matches the specified target reaction.

The method does not store any atom/bond mappings between the query and target reaction - it just tells if a complete mapping of the query is possible. If you need access to the atom/bond mappings, use findMappings() instead.

Parameters

target The reaction that has to be searched for a match of the query reaction pattern.

Returns: True if the query pattern matches the target reaction, and False otherwise.

Note: Any atom/bond mappings that were recorded in a previous call to findMappings() will be discarded.

◆ findMappings()

bool CDPL.Chem.ReactionSubstructureSearch.findMappings ( Reaction target )

Searches for all possible atom/bond between the query reaction pattern and the specified target reaction.

The method will store all found atom/bond mapping solutions up to the maximum number of recorded mappings specified by setMaxNumMappings(). If only unique mappings have to be stored (see uniqueMappingsOnly(bool unique)), any duplicates of previously found mappings will be discarded.

Parameters

target The reaction that has to be searched for matches of the query reaction pattern.

Returns: True if the query pattern can be mapped to the specified target reaction, and False otherwise.

Note: Any atom/bond mappings that were recorded in a previous call to findMappings() will be discarded.

◆ getNumMappings()

int CDPL.Chem.ReactionSubstructureSearch.getNumMappings ( )

Returns the number of atom/bond mappings that were recorded in the last call to findMappings().

Returns: The number of atom/bond mappings that were recorded in the last call to findMappings().

◆ getMapping()

AtomBondMapping CDPL.Chem.ReactionSubstructureSearch.getMapping ( int idx )

Returns a reference to the stored atom/bond mapping object at index idx.

Parameters

idx	The zero-based index of the atom/bond mapping object to return.

Returns: A reference to the atom/bond mapping object at index idx.

Exceptions

Base.IndexError if no mappings are available or idx is not in the range [0, getNumMappings() - 1].

◆ uniqueMappingsOnly() [1/2]

None CDPL.Chem.ReactionSubstructureSearch.uniqueMappingsOnly ( bool unique )

Allows to specify whether or not to store only unique atom/bond mappings.

A mapping of the query pattern to the target reaction is considered to be unique if it differs from all previously found mappings by at least one atom or bond. If the unique argument is True and a newly discovered mapping covers the same atoms and bonds of the target (including all permutations) as a mapping that was found earlier in the search process, it is considered as a duplicate and will be discarded.

Parameters

unique If True, only unique mappings will be stored, and all found mappings otherwise.

Note: By default, duplicate mappings are not discarded.

◆ uniqueMappingsOnly() [2/2]

bool CDPL.Chem.ReactionSubstructureSearch.uniqueMappingsOnly ( )

Tells whether duplicate atom/bond mappings are discarded.

Returns: True if duplicate mappings are discarded, and False otherwise.

See also: uniqueMappingsOnly(bool unique)

◆ getMaxNumMappings()

int CDPL.Chem.ReactionSubstructureSearch.getMaxNumMappings ( )

Returns the specified limit on the number of stored atom/bond mappings.

Returns: The specified maximum number of stored atom/bond mappings.

See also: setMaxNumMappings(), findMappings()

◆ setMaxNumMappings()

None CDPL.Chem.ReactionSubstructureSearch.setMaxNumMappings ( int max_num_mappings )

Allows to specify a limit on the number of stored atom/bond mappings.

In a call to findMappings() the reaction substructure search will terminate as soon as the specified maximum number of stored atom/bond mappings has been reached. A previously set limit on the number of mappings can be disabled by providing zero for the value of max_num_mappings.

Parameters

max_num_mappings The maximum number of atom/bond mappings to store.

Note: By default, no limit is imposed on the number of stored mappings.

◆ getEnabledReactionRoles()

int CDPL.Chem.ReactionSubstructureSearch.getEnabledReactionRoles ( )

Tells which reaction component roles are considered in the search for matching reaction substructures.

Returns: A bitmask specifying the considered reaction component roles.

See also: setEnabledReactionRoles(), Chem.ReactionRole

◆ setEnabledReactionRoles()

None CDPL.Chem.ReactionSubstructureSearch.setEnabledReactionRoles ( int roles )

Allows the reaction role specific exclusion of query and target components from the search for matching reaction substructures.

The roles argument is a bitwise OR combination of the flags defined in namespace Chem.ReactionRole. When the flag for a particular reaction role is missing in the provided bitmask, then all reaction components with this role assignment (both in the query and target reaction) will be simply ignored during the reaction substructure search. This has the same effect as 'removing' the affected components from the query and target reaction prior to starting the search and adding them again afterwards.

Parameters

roles A bitmask specifying the non-excluded reaction component roles.

Note: By default, all types of reaction components are considered.

◆ setQuery()

None CDPL.Chem.ReactionSubstructureSearch.setQuery ( Reaction query )

Allows to specify a new query reaction pattern.

Parameters

query Specifies the reaction pattern to search for.

◆ getitem()

AtomBondMapping CDPL.Chem.ReactionSubstructureSearch.__getitem__ ( int idx )

Parameters

idx

Returns

◆ len()

int CDPL.Chem.ReactionSubstructureSearch.__len__ ( )

Returns

◆ nonzero()

bool CDPL.Chem.ReactionSubstructureSearch.__nonzero__ ( Reaction self )

Parameters

arg1

Returns

◆ bool()

bool CDPL.Chem.ReactionSubstructureSearch.__bool__ ( Reaction self )

Parameters

arg1

Returns

Public Member Functions

Properties

Detailed Description

Constructor & Destructor Documentation

◆ __init__()

Member Function Documentation

◆ getObjectID()

◆ mappingExists()

◆ findMappings()

◆ getNumMappings()

◆ getMapping()

◆ uniqueMappingsOnly() [1/2]

◆ uniqueMappingsOnly() [2/2]

◆ getMaxNumMappings()

◆ setMaxNumMappings()

◆ getEnabledReactionRoles()

◆ setEnabledReactionRoles()

◆ setQuery()

◆ __getitem__()

◆ __len__()

◆ __nonzero__()

◆ __bool__()

◆ init()

◆ getitem()

◆ len()

◆ nonzero()

◆ bool()