RDKit::SmilesParserParams Struct Reference

#include <SmilesParse.h>

Public Attributes
int	debugParse = 0
bool	sanitize = true
std::map< std::string, std::string > *	replacements
bool	allowCXSMILES = true
bool	strictCXSMILES
bool	parseName = true
bool	removeHs = true
bool	useLegacyStereo
bool	skipCleanup

Detailed Description

Definition at line 22 of file SmilesParse.h.

Member Data Documentation

allowCXSMILES

bool RDKit::SmilesParserParams::allowCXSMILES = true

recognize and parse CXSMILES

Definition at line 27 of file SmilesParse.h.

debugParse

int RDKit::SmilesParserParams::debugParse = 0

enable debugging in the SMILES parser

Definition at line 23 of file SmilesParse.h.

Referenced by RDKit::SmilesToMol().

parseName

bool RDKit::SmilesParserParams::parseName = true

parse (and set) the molecule name as well

Definition at line 30 of file SmilesParse.h.

removeHs

bool RDKit::SmilesParserParams::removeHs = true

remove Hs after constructing the molecule

Definition at line 31 of file SmilesParse.h.

Referenced by RDKit::SmilesToMol().

replacements

std::map<std::string, std::string>* RDKit::SmilesParserParams::replacements

Initial value:

=
      nullptr

allows SMILES "macros"

Definition at line 25 of file SmilesParse.h.

Referenced by RDKit::SmilesToMol().

sanitize

bool RDKit::SmilesParserParams::sanitize = true

sanitize the molecule after building it

Definition at line 24 of file SmilesParse.h.

Referenced by RDKit::SmilesToMol().

skipCleanup

bool RDKit::SmilesParserParams::skipCleanup

Initial value:

=
      false

skip the final cleanup stage (for internal use)

Definition at line 36 of file SmilesParse.h.

strictCXSMILES

bool RDKit::SmilesParserParams::strictCXSMILES

Initial value:

=
      true

throw an exception if the CXSMILES parsing fails

Definition at line 28 of file SmilesParse.h.

useLegacyStereo

bool RDKit::SmilesParserParams::useLegacyStereo

Initial value:

=
      true

Deprecated:

use the legacy stereochemistry perception code DEPRECATED, please use Chirality::setUseLegacyStereoPerception() instead.

Definition at line 32 of file SmilesParse.h.

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

• SmilesParse.h