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

Molecule enumeration operation corresponding to SRUs. More...

#include <MolEnumerator.h>

Inheritance diagram for RDKit::MolEnumerator::RepeatUnitOp:
RDKit::MolEnumerator::MolEnumeratorOp

Public Member Functions

 RepeatUnitOp ()
 
 RepeatUnitOp (const std::shared_ptr< ROMol > mol)
 
 RepeatUnitOp (const ROMol &mol)
 
 RepeatUnitOp (const RepeatUnitOp &other)
 
RepeatUnitOpoperator= (const RepeatUnitOp &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 ()
 
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...
 

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

◆ initFromMol()

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

◆ operator()()

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

◆ 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=().


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