RDKit::RCore Struct Reference

RCore is the core common to a series of molecules. More...

#include <RGroupCore.h>

Public Member Functions
	RCore ()
	RCore (const RWMol &c)
void	init ()
bool	isCoreAtomUserLabelled (int idx) const
void	countUserRGroups ()
void	findIndicesWithRLabel ()
ROMOL_SPTR	replaceCoreAtomsWithMolMatches (const ROMol &mol, const MatchVectType &match) const
RWMOL_SPTR	extractCoreFromMolMatch (const ROMol &mol, const MatchVectType &match, const RGroupDecompositionParameters &params) const
std::vector< MatchVectType >	matchTerminalUserRGroups (const RWMol &target, MatchVectType match, const SubstructMatchParameters &sssParams) const
std::shared_ptr< TautomerQuery >	getMatchingTautomerQuery ()
bool	isTerminalRGroupWithUserLabel (const int idx) const
bool	checkAllBondsToAttachmentPointPresent (const ROMol &mol, const int attachmentIdx, const MatchVectType &mapping) const
bool	checkAllBondsToRGroupPresent (const ROMol &mol, const int attachmentIdx, const std::vector< std::vector< int > > &targetToCoreIndices) const

Public Attributes
boost::shared_ptr< RWMol >	core
boost::shared_ptr< RWMol >	matchingMol
boost::shared_ptr< RWMol >	labelledCore
boost::dynamic_bitset	core_atoms_with_user_labels
size_t	numberUserRGroups = 0

Detailed Description

RCore is the core common to a series of molecules.

Definition at line 25 of file RGroupCore.h.

Constructor & Destructor Documentation

RCore() [1/2]

RDKit::RCore::RCore ( )

inline

Definition at line 35 of file RGroupCore.h.

RCore() [2/2]

RDKit::RCore::RCore ( const RWMol & c )

inline

Definition at line 36 of file RGroupCore.h.

References init().

Member Function Documentation

checkAllBondsToAttachmentPointPresent()

bool RDKit::RCore::checkAllBondsToAttachmentPointPresent	(	const ROMol &	mol,
		const int	attachmentIdx,
		const MatchVectType &	mapping ) const

checkAllBondsToRGroupPresent()

bool RDKit::RCore::checkAllBondsToRGroupPresent	(	const ROMol &	mol,
		const int	attachmentIdx,
		const std::vector< std::vector< int > > &	targetToCoreIndices ) const

countUserRGroups()

void RDKit::RCore::countUserRGroups ( )

inline

Definition at line 44 of file RGroupCore.h.

References core_atoms_with_user_labels, and numberUserRGroups.

extractCoreFromMolMatch()

RWMOL_SPTR RDKit::RCore::extractCoreFromMolMatch	(	const ROMol &	mol,
		const MatchVectType &	match,
		const RGroupDecompositionParameters &	params ) const

findIndicesWithRLabel()

void RDKit::RCore::findIndicesWithRLabel

(

)

getMatchingTautomerQuery()

std::shared_ptr< TautomerQuery > RDKit::RCore::getMatchingTautomerQuery

(

)

init()

void RDKit::RCore::init

(

)

Referenced by RCore().

isCoreAtomUserLabelled()

bool RDKit::RCore::isCoreAtomUserLabelled ( int idx ) const

inline

Definition at line 40 of file RGroupCore.h.

References core_atoms_with_user_labels.

isTerminalRGroupWithUserLabel()

bool RDKit::RCore::isTerminalRGroupWithUserLabel ( const int idx ) const

inline

Definition at line 71 of file RGroupCore.h.

matchTerminalUserRGroups()

std::vector< MatchVectType > RDKit::RCore::matchTerminalUserRGroups	(	const RWMol &	target,
		MatchVectType	match,
		const SubstructMatchParameters &	sssParams ) const

replaceCoreAtomsWithMolMatches()

ROMOL_SPTR RDKit::RCore::replaceCoreAtomsWithMolMatches	(	const ROMol &	mol,
		const MatchVectType &	match ) const

Member Data Documentation

core

boost::shared_ptr<RWMol> RDKit::RCore::core

Definition at line 26 of file RGroupCore.h.

core_atoms_with_user_labels

boost::dynamic_bitset RDKit::RCore::core_atoms_with_user_labels

Definition at line 32 of file RGroupCore.h.

Referenced by countUserRGroups(), and isCoreAtomUserLabelled().

labelledCore

boost::shared_ptr<RWMol> RDKit::RCore::labelledCore

Definition at line 29 of file RGroupCore.h.

matchingMol

boost::shared_ptr<RWMol> RDKit::RCore::matchingMol

Definition at line 28 of file RGroupCore.h.

numberUserRGroups

size_t RDKit::RCore::numberUserRGroups = 0

Definition at line 34 of file RGroupCore.h.

Referenced by countUserRGroups().

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

• RGroupCore.h