RDDepict::CoordinateTemplates Class Reference

#include <Templates.h>

Public Member Functions
bool	hasTemplateOfSize (unsigned int atomCount)
const std::vector< std::shared_ptr< RDKit::ROMol > > &	getMatchingTemplates (unsigned int atomCount)
void	setRingSystemTemplates (const std::string &templatePath)
void	addRingSystemTemplates (const std::string &templatePath)
void	loadDefaultTemplates ()

Static Public Member Functions
static CoordinateTemplates &	getRingSystemTemplates ()
	returns a reference to the singleton CoordinateTemplates
static void	assertValidTemplate (RDKit::ROMol &mol, const std::string &smiles)
	check if a template is considered valid

Detailed Description

Definition at line 24 of file Templates.h.

Member Function Documentation

addRingSystemTemplates()

void RDDepict::CoordinateTemplates::addRingSystemTemplates

(

const std::string &

templatePath

)

assertValidTemplate()

void RDDepict::CoordinateTemplates::assertValidTemplate ( RDKit::ROMol & mol, const std::string & smiles )

static

check if a template is considered valid

getMatchingTemplates()

const std::vector< std::shared_ptr< RDKit::ROMol > > & RDDepict::CoordinateTemplates::getMatchingTemplates ( unsigned int atomCount )

inline

Definition at line 48 of file Templates.h.

getRingSystemTemplates()

CoordinateTemplates & RDDepict::CoordinateTemplates::getRingSystemTemplates ( )

inlinestatic

returns a reference to the singleton CoordinateTemplates

Definition at line 36 of file Templates.h.

hasTemplateOfSize()

bool RDDepict::CoordinateTemplates::hasTemplateOfSize ( unsigned int atomCount )

inline

Definition at line 41 of file Templates.h.

loadDefaultTemplates()

void RDDepict::CoordinateTemplates::loadDefaultTemplates ( )

inline

Definition at line 70 of file Templates.h.

References RDKit::MolOps::symmetrizeSSSR(), and TEMPLATE_SMARTS.

setRingSystemTemplates()

void RDDepict::CoordinateTemplates::setRingSystemTemplates

(

const std::string &

templatePath

)

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

• Templates.h