CDPL.Chem.MultiSubstructureSearch Class Reference

Evaluates a boolean expression over multiple substructure queries against a target molecular graph. More...

Inheritance diagram for CDPL.Chem.MultiSubstructureSearch:

Public Member Functions
None	__init__ ()
	Constructs and initializes a MultiSubstructureSearch instance.
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
None	addSubstructure (MolecularGraph molgraph)
	Appends a substructure query to the internal substructure list. More...
int	getNumSubstructures ()
	Returns the number of stored substructure queries. More...
None	clear ()
	Removes all stored substructure queries and clears the compiled expression.
bool	matches (MolecularGraph target)
None	setup (str expr='')
str	validate (str expr, int max_substr_id)

Properties
	objectID = property(getObjectID)
	numSubstructures = property(getNumSubstructures)

Detailed Description

Evaluates a boolean expression over multiple substructure queries against a target molecular graph.

Substructure query molecular graphs are added via addSubstructure() and referenced in the boolean expression by their 1-based insertion order (e.g. "1 AND (2 OR NOT 3)"). The expression is parsed by setup() and subsequently evaluated for each target molecular graph passed to matches().

Since

1.2

Member Function Documentation

getObjectID()

int CDPL.Chem.MultiSubstructureSearch.getObjectID

(

)

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

Different Python MultiSubstructureSearch 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 MultiSubstructureSearch 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.

addSubstructure()

None CDPL.Chem.MultiSubstructureSearch.addSubstructure

(

MolecularGraph

molgraph

)

Appends a substructure query to the internal substructure list.

The query receives the 1-based ID equal to the new value of getNumSubstructures(), which is how it is referenced in the boolean expression.

Parameters

molgraph

A smart reference to the substructure query molecular graph.

getNumSubstructures()

int CDPL.Chem.MultiSubstructureSearch.getNumSubstructures

(

)

Returns the number of stored substructure queries.

Returns

The number of stored substructure queries.

matches()

bool CDPL.Chem.MultiSubstructureSearch.matches

(

MolecularGraph

target

)

Parameters

target

Returns

setup()

None CDPL.Chem.MultiSubstructureSearch.setup

(

str

expr = ''

)

Parameters

expr

validate()

str CDPL.Chem.MultiSubstructureSearch.validate	(	str	expr,
		int	max_substr_id
	)

Parameters

expr
max_substr_id

Returns