#include <SmilesParse.h>

Public Attributes
bool	sanitize = true

bool	allowCXSMILES = true

bool	strictCXSMILES

bool	parseName = true

bool	removeHs = true

bool	skipCleanup = false

bool	debugParse = false

std::map< std::string, std::string >	replacements

Detailed Description

Definition at line 43 of file SmilesParse.h.

Member Data Documentation

◆ allowCXSMILES

bool RDKit::v2::SmilesParse::SmilesParserParams::allowCXSMILES = true

recognize and parse CXSMILES

Definition at line 45 of file SmilesParse.h.

◆ debugParse

bool RDKit::v2::SmilesParse::SmilesParserParams::debugParse = false

enable debugging in the SMILES parser

Definition at line 51 of file SmilesParse.h.

◆ parseName

bool RDKit::v2::SmilesParse::SmilesParserParams::parseName = true

parse (and set) the molecule name as well

Definition at line 48 of file SmilesParse.h.

◆ removeHs

bool RDKit::v2::SmilesParse::SmilesParserParams::removeHs = true

remove Hs after constructing the molecule

Definition at line 49 of file SmilesParse.h.

◆ replacements

std::map<std::string, std::string> RDKit::v2::SmilesParse::SmilesParserParams::replacements

allows SMILES "macros"

Definition at line 53 of file SmilesParse.h.

◆ sanitize

bool RDKit::v2::SmilesParse::SmilesParserParams::sanitize = true

sanitize the molecule after building it

Definition at line 44 of file SmilesParse.h.

Referenced by RDKit::v1::SmilesMolSupplier::setData(), RDKit::v1::TDTMolSupplier::setData(), RDKit::v1::SmilesMolSupplier::SmilesMolSupplier(), RDKit::v1::SmilesMolSupplier::SmilesMolSupplier(), RDKit::v1::TDTMolSupplier::TDTMolSupplier(), and RDKit::v1::TDTMolSupplier::TDTMolSupplier().

◆ skipCleanup

bool RDKit::v2::SmilesParse::SmilesParserParams::skipCleanup = false

skip the final cleanup stage

Definition at line 50 of file SmilesParse.h.

◆ strictCXSMILES

bool RDKit::v2::SmilesParse::SmilesParserParams::strictCXSMILES

Initial value:

=

true

throw an exception if the CXSMILES parsing fails

Definition at line 46 of file SmilesParse.h.

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

SmilesParse.h

Public Attributes