RDKit::CIPLabeler::PairList Class Reference

#include <Pairlist.h>

Public Types
using	pairing_t = std::uint64_t

Public Member Functions
	PairList ()=default
	PairList (Descriptor ref)
	PairList (const PairList &head, const PairList &tail)
Descriptor	getRefDescriptor () const
bool	add (Descriptor descriptor)
template<typename T >
void	addAll (const T &descriptors)
pairing_t	getPairing () const
int	compareTo (const PairList &that) const
bool	operator< (const PairList &that) const
std::string	toString () const

Static Public Member Functions
static Descriptor	ref (Descriptor descriptor)

Static Public Attributes
static constexpr int	numPairingBits = sizeof(pairing_t) * 8

Detailed Description

Implementation of a descriptor list that allows descriptors to be added and ignored. The list maintains an integer value throughout which stores the pairing of descriptors and allows easy comparison between descriptor lists in that higher priority descriptor pairing will always have a higher integer value. The integer value can be access via the getPairing() method.

See also

Descriptor

Definition at line 32 of file Pairlist.h.

Member Typedef Documentation

pairing_t

using RDKit::CIPLabeler::PairList::pairing_t = std::uint64_t

Definition at line 34 of file Pairlist.h.

Constructor & Destructor Documentation

PairList() [1/3]

RDKit::CIPLabeler::PairList::PairList ( )

default

PairList() [2/3]

RDKit::CIPLabeler::PairList::PairList ( Descriptor  ref )

inline

Definition at line 54 of file Pairlist.h.

References add(), and ref().

PairList() [3/3]

RDKit::CIPLabeler::PairList::PairList ( const PairList &  head, const PairList &  tail  )

inline

Creates a new list from a provided head and tail. The head and tail ignored descriptors are first transferred and then their descriptors. In either list, descriptors that are ignored by the other will be not be added to the new instance.

Parameters

head	the head of the list (prefix)
tail	the tail of the list (suffix)

Definition at line 65 of file Pairlist.h.

References addAll(), and RDKit::rdvalue_is().

Member Function Documentation

add()

bool RDKit::CIPLabeler::PairList::add ( Descriptor  descriptor )

inline

Adds a descriptor to the descriptor list. If the provided descriptor is present in the ignore set the descriptor will not be added.

Parameters

descriptor

the descriptor to add.

Returns

whether the descriptor was added to the list

Definition at line 81 of file Pairlist.h.

References RDKit::CIPLabeler::M, RDKit::CIPLabeler::P, RDKit::CIPLabeler::R, RDKit::CIPLabeler::S, RDKit::CIPLabeler::seqCis, and RDKit::CIPLabeler::seqTrans.

Referenced by addAll(), and PairList().

addAll()

template<typename T >

void RDKit::CIPLabeler::PairList::addAll ( const T &  descriptors )

inline

Adds multiple descriptors to the descriptor list. If the descriptor is present in the ignore set it will not be added to the list.

Parameters

descriptors

a collection of descriptors to be added

Definition at line 103 of file Pairlist.h.

References add(), and RDKit::rdvalue_is().

Referenced by PairList().

compareTo()

int RDKit::CIPLabeler::PairList::compareTo ( const PairList &  that ) const

inline

Definition at line 119 of file Pairlist.h.

References RDKit::rdvalue_is().

Referenced by operator<().

getPairing()

pairing_t RDKit::CIPLabeler::PairList::getPairing ( ) const

inline

Access a positive integer that represents the like/unlike pairings of this descriptor list. The like/unlike is represented by set bits in an integer value and means larger integer values indicates a higher descriptor pairing preference.

Returns

an integer representing the descriptor pairings

Definition at line 117 of file Pairlist.h.

getRefDescriptor()

Descriptor RDKit::CIPLabeler::PairList::getRefDescriptor ( ) const

inline

Definition at line 71 of file Pairlist.h.

References ref().

operator<()

bool RDKit::CIPLabeler::PairList::operator< ( const PairList &  that ) const

inline

Definition at line 136 of file Pairlist.h.

References compareTo(), and RDKit::rdvalue_is().

ref()

static Descriptor RDKit::CIPLabeler::PairList::ref ( Descriptor  descriptor )

inlinestatic

Definition at line 37 of file Pairlist.h.

References RDKit::CIPLabeler::M, RDKit::CIPLabeler::NONE, RDKit::CIPLabeler::P, RDKit::CIPLabeler::R, RDKit::CIPLabeler::S, RDKit::CIPLabeler::seqCis, and RDKit::CIPLabeler::seqTrans.

Referenced by getRefDescriptor(), PairList(), and toString().

toString()

std::string RDKit::CIPLabeler::PairList::toString ( ) const

inline

Definition at line 138 of file Pairlist.h.

References RDKit::CIPLabeler::NONE, RDKit::rdvalue_is(), ref(), and RDKit::CIPLabeler::to_string().

Member Data Documentation

numPairingBits

constexpr int RDKit::CIPLabeler::PairList::numPairingBits = sizeof(pairing_t) * 8

staticconstexpr

Definition at line 35 of file Pairlist.h.

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

• Pairlist.h