RDKit::RGroupMatch Struct Reference

RGroupMatch is the decomposition for a single molecule. More...

#include <RGroupMatch.h>

Public Member Functions
	RGroupMatch (size_t core_index, size_t numberMissingUserRGroups, R_DECOMP input_rgroups, RWMOL_SPTR matchedCore)
std::string	toString () const
void	setTargetMoleculeForHighlights (const RWMOL_SPTR &targetMol)
RWMOL_SPTR	getTargetMoleculeForHighlights (bool trimHs)

Public Attributes
size_t	core_idx
size_t	numberMissingUserRGroups
R_DECOMP	rgroups
RWMOL_SPTR	matchedCore

Detailed Description

RGroupMatch is the decomposition for a single molecule.

Definition at line 19 of file RGroupMatch.h.

Constructor & Destructor Documentation

RGroupMatch()

RDKit::RGroupMatch::RGroupMatch ( size_t  core_index, size_t  numberMissingUserRGroups, R_DECOMP  input_rgroups, RWMOL_SPTR  matchedCore  )

inline

Definition at line 26 of file RGroupMatch.h.

Member Function Documentation

getTargetMoleculeForHighlights()

RWMOL_SPTR RDKit::RGroupMatch::getTargetMoleculeForHighlights ( bool  trimHs )

inline

Get the target molecule to be used for highlighting R groups

Parameters

trimHs

whether explicit hydrogens should be removed, except for those corresponding to R groups (if any)

Returns

the target molecule (can be null if it was never set)

Definition at line 57 of file RGroupMatch.h.

References RDKit::common_properties::_rgroupTargetAtoms, RDKit::common_properties::_rgroupTargetBonds, RDKit::rdvalue_is(), RDKit::MolOps::removeHs(), RDKit::MolOps::RemoveHsParameters::removeMapped, and rgroups.

setTargetMoleculeForHighlights()

void RDKit::RGroupMatch::setTargetMoleculeForHighlights ( const RWMOL_SPTR &  targetMol )

inline

Set the target molecule to be used for highlighting R groups

Parameters

targetMol

the target molecule

Definition at line 48 of file RGroupMatch.h.

References RDKit::rdvalue_is().

toString()

std::string RDKit::RGroupMatch::toString ( ) const

inline

Definition at line 33 of file RGroupMatch.h.

References core_idx, numberMissingUserRGroups, RDKit::rdvalue_is(), and rgroups.

Member Data Documentation

core_idx

size_t RDKit::RGroupMatch::core_idx

Definition at line 21 of file RGroupMatch.h.

Referenced by toString().

matchedCore

RWMOL_SPTR RDKit::RGroupMatch::matchedCore

Definition at line 24 of file RGroupMatch.h.

numberMissingUserRGroups

size_t RDKit::RGroupMatch::numberMissingUserRGroups

Definition at line 22 of file RGroupMatch.h.

Referenced by toString().

rgroups

R_DECOMP RDKit::RGroupMatch::rgroups

Definition at line 23 of file RGroupMatch.h.

Referenced by getTargetMoleculeForHighlights(), and toString().

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

• RGroupMatch.h