RDKit
Open-source cheminformatics and machine learning.
RDKit::MolEnumerator::MolEnumeratorOp Class Referenceabstract

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

#include <MolEnumerator.h>

Inheritance diagram for RDKit::MolEnumerator::MolEnumeratorOp:
RDKit::MolEnumerator::LinkNodeOp RDKit::MolEnumerator::PositionVariationOp

Public Member Functions

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

Detailed Description

abstract base class for the a molecule enumeration operation

Definition at line 27 of file MolEnumerator.h.

Constructor & Destructor Documentation

◆ MolEnumeratorOp()

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

Definition at line 29 of file MolEnumerator.h.

◆ ~MolEnumeratorOp()

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

Definition at line 30 of file MolEnumerator.h.

Member Function Documentation

◆ copy()

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

◆ 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::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.

◆ 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::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.

◆ 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::LinkNodeOp, and RDKit::MolEnumerator::PositionVariationOp.


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