RDKit::ResonanceMolSupplierCallback Class Reference

#include <Resonance.h>

Public Member Functions
	ResonanceMolSupplierCallback ()
virtual	~ResonanceMolSupplierCallback ()
unsigned int	getNumConjGrps () const
size_t	getMaxStructures () const
size_t	getNumStructures (unsigned int conjGrpIdx) const
size_t	getNumDiverseStructures (unsigned int conjGrpIdx) const
virtual bool	operator() ()=0

Friends
class	ResonanceMolSupplier

Detailed Description

Create a derived class from this abstract base class and implement the operator()() method. The operator()() method is called at each iteration of the algorithm, and provides a mechanism to monitor or stop its progress. To have your callback called, pass an instance of your derived class to ResonanceMolSupplier::setProgressCallback().

Definition at line 43 of file Resonance.h.

Constructor & Destructor Documentation

ResonanceMolSupplierCallback()

RDKit::ResonanceMolSupplierCallback::ResonanceMolSupplierCallback ( )

inline

Definition at line 47 of file Resonance.h.

~ResonanceMolSupplierCallback()

virtual RDKit::ResonanceMolSupplierCallback::~ResonanceMolSupplierCallback ( )

inlinevirtual

Definition at line 48 of file Resonance.h.

Member Function Documentation

getMaxStructures()

size_t RDKit::ResonanceMolSupplierCallback::getMaxStructures ( ) const

inline

Get the maximum number of resonance structures the supplier is allowed to generate.

Returns

The number of structures.

Definition at line 55 of file Resonance.h.

getNumConjGrps()

unsigned int RDKit::ResonanceMolSupplierCallback::getNumConjGrps ( ) const

inline

Get the number of conjugated groups this molecule has.

Definition at line 50 of file Resonance.h.

getNumDiverseStructures()

size_t RDKit::ResonanceMolSupplierCallback::getNumDiverseStructures

(

unsigned int

conjGrpIdx

)

const

Get the number of resonance structures with a different score (i.e., non-degenerate) generated so far for a certain conjugated group.

Parameters

conjGrpIdx

the conjugated group index.

Returns

the number of non-degenrate resonance structures generated so far for this group.

getNumStructures()

size_t RDKit::ResonanceMolSupplierCallback::getNumStructures

(

unsigned int

conjGrpIdx

)

const

Get the number of resonance structures generated so far for a certain conjugated group.

Parameters

conjGrpIdx

the conjugated group index.

Returns

the number of resonance structures generated so far for this group.

operator()()

virtual bool RDKit::ResonanceMolSupplierCallback::operator() ( )

pure virtual

Pure virtual; this must be implemented in the derived class.

Returns

true if the resonance structure generation should continue; false if the resonance structure generation should stop.

Friends And Related Symbol Documentation

ResonanceMolSupplier

friend class ResonanceMolSupplier

friend

Definition at line 44 of file Resonance.h.

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

• Resonance.h