RDKit::SmartsParserParams Struct Reference

#include <SmilesParse.h>

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

Detailed Description

Definition at line 88 of file SmilesParse.h.

Member Data Documentation

allowCXSMILES

bool RDKit::SmartsParserParams::allowCXSMILES = true

recognize and parse CXSMILES extensions

Definition at line 92 of file SmilesParse.h.

debugParse

int RDKit::SmartsParserParams::debugParse = 0

enable debugging in the SMARTS parser

Definition at line 89 of file SmilesParse.h.

Referenced by RDKit::SmartsToMol().

mergeHs

bool RDKit::SmartsParserParams::mergeHs

Initial value:

=
      true

toggles merging H atoms in the SMARTS into neighboring atoms

Definition at line 96 of file SmilesParse.h.

Referenced by RDKit::SmartsToMol().

parseName

bool RDKit::SmartsParserParams::parseName = true

parse (and set) the molecule name as well

Definition at line 95 of file SmilesParse.h.

replacements

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

Initial value:

=
      nullptr

allows SMARTS "macros"

Definition at line 90 of file SmilesParse.h.

Referenced by RDKit::SmartsToMol().

skipCleanup

bool RDKit::SmartsParserParams::skipCleanup

Initial value:

=
      false

skip the final cleanup stage (for internal use)

Definition at line 98 of file SmilesParse.h.

strictCXSMILES

bool RDKit::SmartsParserParams::strictCXSMILES

Initial value:

=
      true

throw an exception if the CXSMILES parsing fails

Definition at line 93 of file SmilesParse.h.

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

• SmilesParse.h