CDPL::Chem::MultiSubstructureSearch Class Reference

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

#include <MultiSubstructureSearch.hpp>

Public Types
typedef std::shared_ptr< MultiSubstructureSearch >	SharedPointer
	A reference-counted smart pointer [SHPTR] for dynamically allocated MultiSubstructureSearch instances. More...

Public Member Functions
	MultiSubstructureSearch ()
	Constructs and initializes a MultiSubstructureSearch instance. More...
	MultiSubstructureSearch (const MultiSubstructureSearch &)=delete
	~MultiSubstructureSearch ()
	Destructor. More...
MultiSubstructureSearch &	operator= (const MultiSubstructureSearch &)=delete
bool	matches (const MolecularGraph &molgraph)
	Evaluates the configured boolean substructure expression against the target molecular graph molgraph. More...
void	addSubstructure (const MolecularGraph::SharedPointer &molgraph)
	Appends a substructure query to the internal substructure list. More...
std::size_t	getNumSubstructures () const
	Returns the number of stored substructure queries. More...
void	clear ()
	Removes all stored substructure queries and clears the compiled expression. More...
void	setup (const std::string &qry_expr="")
	Compiles the boolean substructure expression qry_expr. More...
std::string	validate (const std::string &qry_expr, std::size_t max_substr_id)
	Validates the syntax of qry_expr without compiling it for evaluation. More...

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 Typedef Documentation

SharedPointer

typedef std::shared_ptr<MultiSubstructureSearch> CDPL::Chem::MultiSubstructureSearch::SharedPointer

A reference-counted smart pointer [SHPTR] for dynamically allocated MultiSubstructureSearch instances.

Constructor & Destructor Documentation

MultiSubstructureSearch() [1/2]

CDPL::Chem::MultiSubstructureSearch::MultiSubstructureSearch

(

)

Constructs and initializes a MultiSubstructureSearch instance.

MultiSubstructureSearch() [2/2]

CDPL::Chem::MultiSubstructureSearch::MultiSubstructureSearch ( const MultiSubstructureSearch &  )

delete

~MultiSubstructureSearch()

CDPL::Chem::MultiSubstructureSearch::~MultiSubstructureSearch

(

)

Destructor.

Destroys the MultiSubstructureSearch instance and frees all allocated resources.

Member Function Documentation

operator=()

MultiSubstructureSearch& CDPL::Chem::MultiSubstructureSearch::operator= ( const MultiSubstructureSearch &  )

delete

matches()

bool CDPL::Chem::MultiSubstructureSearch::matches

(

const MolecularGraph &

molgraph

)

Evaluates the configured boolean substructure expression against the target molecular graph molgraph.

Parameters

molgraph

The target molecular graph.

Returns

true if the boolean expression evaluates to true for molgraph, and false otherwise (also false when no expression has been compiled by setup() yet).

addSubstructure()

void CDPL::Chem::MultiSubstructureSearch::addSubstructure

(

const MolecularGraph::SharedPointer &

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 pointer to the substructure query molecular graph.

getNumSubstructures()

std::size_t CDPL::Chem::MultiSubstructureSearch::getNumSubstructures

(

)

const

Returns the number of stored substructure queries.

Returns

The number of stored substructure queries.

clear()

void CDPL::Chem::MultiSubstructureSearch::clear

(

)

Removes all stored substructure queries and clears the compiled expression.

setup()

void CDPL::Chem::MultiSubstructureSearch::setup

(

const std::string &

qry_expr = ""

)

Compiles the boolean substructure expression qry_expr.

Substructure IDs in the expression are 1-based and refer to the order in which queries were added via addSubstructure(). Supported operators are AND, OR, XOR and NOT.

Parameters

qry_expr

The boolean expression to compile (an empty string clears the compiled expression).

validate()

std::string CDPL::Chem::MultiSubstructureSearch::validate	(	const std::string &	qry_expr,
		std::size_t	max_substr_id
	)

Validates the syntax of qry_expr without compiling it for evaluation.

Parameters

qry_expr	The expression to validate.
max_substr_id	Largest accepted substructure ID; expressions referencing larger IDs are rejected.

Returns

An empty string if qry_expr is well-formed, otherwise an error message describing the failure.

---

The documentation for this class was generated from the following file:

• MultiSubstructureSearch.hpp