RDKit
Open-source cheminformatics and machine learning.
RDKit::MolEnumerator::PositionVariationOp Class Reference

Molecule enumeration operation corresponding to position variation bonds. More...

#include <MolEnumerator.h>

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

Public Member Functions

 PositionVariationOp ()
 
 PositionVariationOp (const std::shared_ptr< ROMol > mol)
 
 PositionVariationOp (const ROMol &mol)
 
 PositionVariationOp (const PositionVariationOp &other)
 
PositionVariationOpoperator= (const PositionVariationOp &other)
 
std::vector< size_t > getVariationCounts () const override
 \override More...
 
std::unique_ptr< ROMoloperator() (const std::vector< size_t > &which) const override
 \override More...
 
void initFromMol (const ROMol &mol) override
 \override More...
 
std::unique_ptr< MolEnumeratorOpcopy () const override
 \override More...
 
- Public Member Functions inherited from RDKit::MolEnumerator::MolEnumeratorOp
 MolEnumeratorOp ()
 
virtual ~MolEnumeratorOp ()
 

Detailed Description

Molecule enumeration operation corresponding to position variation bonds.

This uses ATTACH and ENDPTS properties on bonds and requires that the bond has one dummy atom (which will be discarded). The other atom of the bond will be connected to the atoms listed in the ENDPTS property

Definition at line 56 of file MolEnumerator.h.

Constructor & Destructor Documentation

◆ PositionVariationOp() [1/4]

RDKit::MolEnumerator::PositionVariationOp::PositionVariationOp ( )
inline

Definition at line 58 of file MolEnumerator.h.

◆ PositionVariationOp() [2/4]

RDKit::MolEnumerator::PositionVariationOp::PositionVariationOp ( const std::shared_ptr< ROMol mol)
inline

Definition at line 59 of file MolEnumerator.h.

References PRECONDITION.

◆ PositionVariationOp() [3/4]

RDKit::MolEnumerator::PositionVariationOp::PositionVariationOp ( const ROMol mol)
inline

Definition at line 63 of file MolEnumerator.h.

◆ PositionVariationOp() [4/4]

RDKit::MolEnumerator::PositionVariationOp::PositionVariationOp ( const PositionVariationOp other)
inline

Definition at line 66 of file MolEnumerator.h.

Member Function Documentation

◆ copy()

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

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

Definition at line 87 of file MolEnumerator.h.

◆ getVariationCounts()

std::vector<size_t> RDKit::MolEnumerator::PositionVariationOp::getVariationCounts ( ) const
overridevirtual

◆ initFromMol()

void RDKit::MolEnumerator::PositionVariationOp::initFromMol ( const ROMol mol)
overridevirtual

◆ operator()()

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

◆ operator=()

PositionVariationOp& RDKit::MolEnumerator::PositionVariationOp::operator= ( const PositionVariationOp other)
inline

Definition at line 68 of file MolEnumerator.h.


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