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 More...
std::unique_ptr< ROMol >	operator() (const std::vector< size_t > &which) const override
	\override More...
void	initFromMol (const ROMol &mol) override
	\override More...
std::unique_ptr< MolEnumeratorOp >	copy () const override
	\override More...
Public Member Functions inherited from RDKit::MolEnumerator::MolEnumeratorOp
	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 More...
virtual void	initFromMol (const ROMol &mol)=0
	initializes this operation to work on a particular molecule More...
virtual std::unique_ptr< MolEnumeratorOp >	copy () const =0
	polymorphic copy More...

Public Attributes
size_t	d_defaultRepeatCount

Detailed Description

Molecule enumeration operation corresponding to SRUs.

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

Known limitations:

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

Definition at line 167 of file MolEnumerator.h.

Constructor & Destructor Documentation

RepeatUnitOp() [1/4]

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

inline

Definition at line 169 of file MolEnumerator.h.

RepeatUnitOp() [2/4]

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

inline

Definition at line 170 of file MolEnumerator.h.

References PRECONDITION.

RepeatUnitOp() [3/4]

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

inline

Definition at line 174 of file MolEnumerator.h.

RepeatUnitOp() [4/4]

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

inline

Definition at line 175 of file MolEnumerator.h.

Member Function Documentation

copy()

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

inlineoverridevirtual

\override

Implements RDKit::MolEnumerator::MolEnumeratorOp.

Definition at line 211 of file MolEnumerator.h.

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.

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 185 of file MolEnumerator.h.

References d_defaultRepeatCount.

Member Data Documentation

d_defaultRepeatCount

size_t RDKit::MolEnumerator::RepeatUnitOp::d_defaultRepeatCount

Initial value:

=
      4

from mol files we typically don't know the repeat count. This is what we use instead

Definition at line 215 of file MolEnumerator.h.

Referenced by operator=().

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

• MolEnumerator.h