RDKit::MolEnumerator::RepeatUnitOp Class Reference

Molecule enumeration operation corresponding to SRUs. More...

#include <MolEnumerator.h>

Inheritance diagram for RDKit::MolEnumerator::RepeatUnitOp:

Public Member Functions
	RepeatUnitOp ()
	RepeatUnitOp (const std::shared_ptr< ROMol > mol)
	RepeatUnitOp (const ROMol &mol)
	RepeatUnitOp (const RepeatUnitOp &other)
RepeatUnitOp &	operator= (const RepeatUnitOp &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 ()

Public Attributes
size_t	d_maxNumRounds = std::numeric_limits<size_t>::max()

Static Public Attributes
static const size_t	DEFAULT_REPEAT_COUNT

Detailed Description

Molecule enumeration operation corresponding to SRUs.

This should be considered a work-in-progress and to be somewhat fragile.

NOTE: The SRU labels are parsed to infer the desired number of repetitions allowed.

Known limitations:

• Overlapping SRUs, i.e. where one monomer is contained within another, are not supported

Definition at line 171 of file MolEnumerator.h.

Constructor & Destructor Documentation

RepeatUnitOp() [1/4]

RDKit::MolEnumerator::RepeatUnitOp::RepeatUnitOp ( )

inline

Definition at line 173 of file MolEnumerator.h.

Referenced by copy(), operator=(), and RepeatUnitOp().

RepeatUnitOp() [2/4]

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

inline

Definition at line 174 of file MolEnumerator.h.

References initFromMol(), and PRECONDITION.

RepeatUnitOp() [3/4]

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

inline

Definition at line 178 of file MolEnumerator.h.

References initFromMol().

RepeatUnitOp() [4/4]

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

inline

Definition at line 179 of file MolEnumerator.h.

References d_maxNumRounds, and RepeatUnitOp().

Member Function Documentation

copy()

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

inlineoverridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

Definition at line 217 of file MolEnumerator.h.

References RepeatUnitOp().

getVariationCounts()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

initFromMol()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

Referenced by RepeatUnitOp(), and RepeatUnitOp().

operator()()

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

overridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

operator=()

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

inline

Definition at line 190 of file MolEnumerator.h.

References d_maxNumRounds, and RepeatUnitOp().

Member Data Documentation

d_maxNumRounds

size_t RDKit::MolEnumerator::RepeatUnitOp::d_maxNumRounds = std::numeric_limits<size_t>::max()

Definition at line 222 of file MolEnumerator.h.

Referenced by operator=(), and RepeatUnitOp().

DEFAULT_REPEAT_COUNT

const size_t RDKit::MolEnumerator::RepeatUnitOp::DEFAULT_REPEAT_COUNT

static

Definition at line 221 of file MolEnumerator.h.

---

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

• MolEnumerator.h