RDKit::MolEnumerator::PositionVariationOp Class Reference

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

#include <MolEnumerator.h>

Inheritance diagram for RDKit::MolEnumerator::PositionVariationOp:

Public Member Functions
	PositionVariationOp ()
	PositionVariationOp (const std::shared_ptr< ROMol > mol)
	PositionVariationOp (const ROMol &mol)
	PositionVariationOp (const PositionVariationOp &other)
PositionVariationOp &	operator= (const PositionVariationOp &other)
std::vector< size_t >	getVariationCounts () const override
	\override
std::unique_ptr< ROMol >	operator() (const std::vector< size_t > &which) const override
	\override
void	initFromMol (const ROMol &mol) override
	\override
std::unique_ptr< MolEnumeratorOp >	copy () const override
	\override
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 57 of file MolEnumerator.h.

Constructor & Destructor Documentation

PositionVariationOp() [1/4]

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

inline

Definition at line 59 of file MolEnumerator.h.

PositionVariationOp() [2/4]

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

inline

Definition at line 60 of file MolEnumerator.h.

References PRECONDITION.

PositionVariationOp() [3/4]

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

inline

Definition at line 64 of file MolEnumerator.h.

PositionVariationOp() [4/4]

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

inline

Definition at line 67 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 88 of file MolEnumerator.h.

getVariationCounts()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

initFromMol()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

operator()()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

operator=()

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

inline

Definition at line 69 of file MolEnumerator.h.

---

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

• MolEnumerator.h