RDKit
Open-source cheminformatics and machine learning.
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RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm Struct Reference

#include <Tautomer.h>

Public Member Functions

 SubstructTerm (std::string aname, std::string asmarts, int ascore)
 
 SubstructTerm (const SubstructTerm &rhs)=default
 
bool operator== (const SubstructTerm &rhs) const
 

Public Attributes

std::string name
 
std::string smarts
 
int score
 
RWMol matcher
 

Detailed Description

The SubstructTerm controls how Tautomers are generated Each Term is defined by a name, smarts pattern and score For example, the C=O term is defined as SubstructTerm("C=O", "[#6]=,:[#8]", 2) This gets a score of +2 for each Carbon doubly or aromatically Bonded to an Oxygen. For a list of current definitions, see getDefaultTautomerScoreSubstructs

Definition at line 45 of file MolStandardize/Tautomer.h.

Constructor & Destructor Documentation

◆ SubstructTerm() [1/2]

RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::SubstructTerm ( std::string  aname,
std::string  asmarts,
int  ascore 
)

◆ SubstructTerm() [2/2]

RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::SubstructTerm ( const SubstructTerm rhs)
default

Member Function Documentation

◆ operator==()

bool RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::operator== ( const SubstructTerm rhs) const
inline

Definition at line 54 of file MolStandardize/Tautomer.h.

References name, score, and smarts.

Member Data Documentation

◆ matcher

RWMol RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::matcher

Definition at line 49 of file MolStandardize/Tautomer.h.

◆ name

std::string RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::name

Definition at line 46 of file MolStandardize/Tautomer.h.

Referenced by operator==().

◆ score

int RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::score

Definition at line 48 of file MolStandardize/Tautomer.h.

Referenced by operator==().

◆ smarts

std::string RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::smarts

Definition at line 47 of file MolStandardize/Tautomer.h.

Referenced by operator==().


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