RDKit::MolEnumerator::MolEnumeratorOp Class Reference

abstract base class for the a molecule enumeration operation More...

#include <MolEnumerator.h>

Inheritance diagram for RDKit::MolEnumerator::MolEnumeratorOp:

Public Member Functions
	MolEnumeratorOp ()
virtual	~MolEnumeratorOp ()
virtual std::vector< size_t >	getVariationCounts () const =0
virtual std::unique_ptr< ROMol >	operator() (const std::vector< size_t > &which) const =0
	returns a the molecule corresponding to a particular variation
virtual void	initFromMol (const ROMol &mol)=0
	initializes this operation to work on a particular molecule
virtual std::unique_ptr< MolEnumeratorOp >	copy () const =0
	polymorphic copy

Detailed Description

abstract base class for the a molecule enumeration operation

Definition at line 34 of file MolEnumerator.h.

Constructor & Destructor Documentation

MolEnumeratorOp()

RDKit::MolEnumerator::MolEnumeratorOp::MolEnumeratorOp ( )

inline

Definition at line 36 of file MolEnumerator.h.

~MolEnumeratorOp()

virtual RDKit::MolEnumerator::MolEnumeratorOp::~MolEnumeratorOp ( )

inlinevirtual

Definition at line 37 of file MolEnumerator.h.

Member Function Documentation

copy()

virtual std::unique_ptr< MolEnumeratorOp > RDKit::MolEnumerator::MolEnumeratorOp::copy ( ) const

pure virtual

polymorphic copy

Implemented in RDKit::MolEnumerator::PositionVariationOp, RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::RepeatUnitOp.

getVariationCounts()

virtual std::vector< size_t > RDKit::MolEnumerator::MolEnumeratorOp::getVariationCounts ( ) const

pure virtual

returns a vector of the number of possible variations at variability point covered by this operation

Implemented in RDKit::MolEnumerator::PositionVariationOp, RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::RepeatUnitOp.

initFromMol()

virtual void RDKit::MolEnumerator::MolEnumeratorOp::initFromMol ( const ROMol &  mol )

pure virtual

initializes this operation to work on a particular molecule

Implemented in RDKit::MolEnumerator::PositionVariationOp, RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::RepeatUnitOp.

operator()()

virtual std::unique_ptr< ROMol > RDKit::MolEnumerator::MolEnumeratorOp::operator() ( const std::vector< size_t > &  which ) const

pure virtual

returns a the molecule corresponding to a particular variation

which.size() should be equal to the number of variation counts.

Implemented in RDKit::MolEnumerator::PositionVariationOp, RDKit::MolEnumerator::LinkNodeOp, and RDKit::MolEnumerator::RepeatUnitOp.

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

• MolEnumerator.h