RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm Struct Reference

#include <Tautomer.h>

Public Member Functions
	SubstructTerm (std::string aname, std::string asmarts, int ascore, std::vector< int > reqElements={}, std::string connSmarts="")
	SubstructTerm (const SubstructTerm &rhs)=default
bool	operator== (const SubstructTerm &rhs) const

Public Attributes
std::string	name
std::string	smarts
int	score
RWMol	matcher
std::vector< int >	requiredElements
std::string	connectivitySmarts
RWMol	connectivityMatcher

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,
		std::vector< int >	reqElements = {},
		std::string	connSmarts = "" )

Referenced by operator==(), and SubstructTerm().

SubstructTerm() [2/2]

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

default

References SubstructTerm().

Member Function Documentation

operator==()

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

inline

Definition at line 62 of file MolStandardize/Tautomer.h.

References name, score, smarts, and SubstructTerm().

Member Data Documentation

connectivityMatcher

RWMol RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::connectivityMatcher

Definition at line 55 of file MolStandardize/Tautomer.h.

connectivitySmarts

std::string RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::connectivitySmarts

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

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==().

requiredElements

std::vector<int> RDKit::MolStandardize::TautomerScoringFunctions::SubstructTerm::requiredElements

Definition at line 52 of file MolStandardize/Tautomer.h.

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==().

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

• MolStandardize/Tautomer.h