CDPL::ConfGen::TorsionRuleMatcher Class Reference

Finds torsion rules from a TorsionLibrary that apply to a given rotatable bond. More...

#include <TorsionRuleMatcher.hpp>

Public Types
typedef RuleMatchList::const_iterator	ConstMatchIterator
	A constant iterator over the stored torsion rule matches. More...

Public Member Functions
	TorsionRuleMatcher ()
	Constructs the TorsionRuleMatcher instance without an associated torsion library. More...
	TorsionRuleMatcher (const TorsionLibrary::SharedPointer &lib)
	Constructs the TorsionRuleMatcher instance and associates it with lib. More...
void	findUniqueMappingsOnly (bool unique)
	Specifies whether only unique substructure mappings shall be reported during matching. More...
bool	findUniqueMappingsOnly () const
	Tells whether only unique substructure mappings are reported during matching. More...
void	findAllRuleMappings (bool all)
	Specifies whether all matching rules shall be reported (instead of just the most-specific one). More...
bool	findAllRuleMappings () const
	Tells whether all matching rules are reported during matching. More...
void	stopAtFirstMatchingRule (bool stop)
	Specifies whether the matching process shall stop at the first rule that produces matches. More...
bool	stopAtFirstMatchingRule () const
	Tells whether matching stops at the first rule that produces matches. More...
void	setTorsionLibrary (const TorsionLibrary::SharedPointer &lib)
	Sets the torsion library to query. More...
const TorsionLibrary::SharedPointer &	getTorsionLibrary () const
	Returns the currently associated torsion library. More...
std::size_t	getNumMatches () const
	Returns the number of stored torsion rule matches found by calls to findMatches(). More...
const TorsionRuleMatch &	getMatch (std::size_t idx) const
	Returns a const reference to the stored torsion rule match object at index idx. More...
ConstMatchIterator	getMatchesBegin () const
	Returns a constant iterator pointing to the beginning of the stored torsion rule matches. More...
ConstMatchIterator	getMatchesEnd () const
	Returns a constant iterator pointing to the end of the stored torsion rule matches. More...
ConstMatchIterator	begin () const
	Returns a constant iterator pointing to the beginning of the stored torsion rule matches. More...
ConstMatchIterator	end () const
	Returns a constant iterator pointing to the end of the stored torsion rule matches. More...
bool	findMatches (const Chem::Bond &bond, const Chem::MolecularGraph &molgraph, bool append=false)
	Searches the associated TorsionLibrary for rules that apply to the bond bond of molgraph. More...

Detailed Description

Finds torsion rules from a TorsionLibrary that apply to a given rotatable bond.

For a queried bond in a molecular graph the matcher iterates the configured TorsionLibrary (top-down through torsion categories) and reports every rule whose central bond SMARTS pattern matches at the queried bond. Each match is stored as a TorsionRuleMatch object providing the four matching atoms, the matched rule and the underlying atom/bond mapping.

Member Typedef Documentation

ConstMatchIterator

typedef RuleMatchList::const_iterator CDPL::ConfGen::TorsionRuleMatcher::ConstMatchIterator

A constant iterator over the stored torsion rule matches.

Constructor & Destructor Documentation

TorsionRuleMatcher() [1/2]

CDPL::ConfGen::TorsionRuleMatcher::TorsionRuleMatcher

(

)

Constructs the TorsionRuleMatcher instance without an associated torsion library.

TorsionRuleMatcher() [2/2]

CDPL::ConfGen::TorsionRuleMatcher::TorsionRuleMatcher

(

const TorsionLibrary::SharedPointer &

lib

)

Constructs the TorsionRuleMatcher instance and associates it with lib.

Parameters

lib	The torsion library to query.

Member Function Documentation

findUniqueMappingsOnly() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::findUniqueMappingsOnly

(

bool

unique

)

Specifies whether only unique substructure mappings shall be reported during matching.

Parameters

unique

If true, only one of multiple equivalent mappings is reported per rule.

findUniqueMappingsOnly() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::findUniqueMappingsOnly

(

)

const

Tells whether only unique substructure mappings are reported during matching.

Returns

true if only unique mappings are reported, and false otherwise.

findAllRuleMappings() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::findAllRuleMappings

(

bool

all

)

Specifies whether all matching rules shall be reported (instead of just the most-specific one).

Parameters

all	If true, every matching rule across all categories is reported.

findAllRuleMappings() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::findAllRuleMappings

(

)

const

Tells whether all matching rules are reported during matching.

Returns

true if all matching rules are reported, and false otherwise.

stopAtFirstMatchingRule() [1/2]

void CDPL::ConfGen::TorsionRuleMatcher::stopAtFirstMatchingRule

(

bool

stop

)

Specifies whether the matching process shall stop at the first rule that produces matches.

Parameters

stop	If true, matching stops as soon as a rule yields at least one match.

stopAtFirstMatchingRule() [2/2]

bool CDPL::ConfGen::TorsionRuleMatcher::stopAtFirstMatchingRule

(

)

const

Tells whether matching stops at the first rule that produces matches.

Returns

true if matching stops at the first matching rule, and false otherwise.

setTorsionLibrary()

void CDPL::ConfGen::TorsionRuleMatcher::setTorsionLibrary

(

const TorsionLibrary::SharedPointer &

lib

)

Sets the torsion library to query.

Parameters

lib	The new torsion library.

getTorsionLibrary()

const TorsionLibrary::SharedPointer& CDPL::ConfGen::TorsionRuleMatcher::getTorsionLibrary

(

)

const

Returns the currently associated torsion library.

Returns

A const reference to the torsion library smart pointer.

getNumMatches()

std::size_t CDPL::ConfGen::TorsionRuleMatcher::getNumMatches

(

)

const

Returns the number of stored torsion rule matches found by calls to findMatches().

Returns

The number of stored torsion rule matches.

getMatch()

const TorsionRuleMatch& CDPL::ConfGen::TorsionRuleMatcher::getMatch

(

std::size_t

idx

)

const

Returns a const reference to the stored torsion rule match object at index idx.

Parameters

idx	The zero-based index of the torsion rule match object to return.

Returns

A const reference to the torsion rule match object at index idx.

Exceptions

Base::IndexError

if no torsion rule matches are available or idx is not in the range [0, getNumMatches() - 1].

getMatchesBegin()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::getMatchesBegin

(

)

const

Returns a constant iterator pointing to the beginning of the stored torsion rule matches.

Returns

A constant iterator pointing to the beginning of the stored torsion rule matches.

getMatchesEnd()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::getMatchesEnd

(

)

const

Returns a constant iterator pointing to the end of the stored torsion rule matches.

Returns

A constant iterator pointing to the end of the stored torsion rule matches.

begin()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::begin

(

)

const

Returns a constant iterator pointing to the beginning of the stored torsion rule matches.

Returns

A constant iterator pointing to the beginning of the stored torsion rule matches.

end()

ConstMatchIterator CDPL::ConfGen::TorsionRuleMatcher::end

(

)

const

Returns a constant iterator pointing to the end of the stored torsion rule matches.

Returns

A constant iterator pointing to the end of the stored torsion rule matches.

findMatches()

bool CDPL::ConfGen::TorsionRuleMatcher::findMatches	(	const Chem::Bond &	bond,
		const Chem::MolecularGraph &	molgraph,
		bool	append = false
	)

Searches the associated TorsionLibrary for rules that apply to the bond bond of molgraph.

Parameters

bond	The rotatable bond for which matching torsion rules are sought.
molgraph	The molecular graph the bond belongs to.
append	If true, new matches are appended to the previously stored ones; otherwise stored matches are cleared first.

Returns

true if at least one matching rule was found, and false otherwise.

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

• TorsionRuleMatcher.hpp