RDKit
Open-source cheminformatics and machine learning.
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Public Member Functions | Public Attributes | List of all members
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
 

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 25 of file RGroupMatch.h.

Member Function Documentation

◆ toString()

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

Definition at line 32 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 20 of file RGroupMatch.h.

Referenced by toString().

◆ matchedCore

RWMOL_SPTR RDKit::RGroupMatch::matchedCore

Definition at line 23 of file RGroupMatch.h.

◆ numberMissingUserRGroups

size_t RDKit::RGroupMatch::numberMissingUserRGroups

Definition at line 21 of file RGroupMatch.h.

Referenced by toString().

◆ rgroups

R_DECOMP RDKit::RGroupMatch::rgroups

Definition at line 22 of file RGroupMatch.h.

Referenced by toString().

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