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RDKit
Open-source cheminformatics and machine learning.
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#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 | skipCleanup |
Definition at line 22 of file SmilesParse.h.
recognize and parse CXSMILES
Definition at line 27 of file SmilesParse.h.
int RDKit::SmilesParserParams::debugParse = 0 |
enable debugging in the SMILES parser
Definition at line 23 of file SmilesParse.h.
Referenced by RDKit::SmilesToMol().
parse (and set) the molecule name as well
Definition at line 30 of file SmilesParse.h.
remove Hs after constructing the molecule
Definition at line 31 of file SmilesParse.h.
Referenced by RDKit::SmilesToMol().
std::map<std::string, std::string>* RDKit::SmilesParserParams::replacements |
allows SMILES "macros"
Definition at line 25 of file SmilesParse.h.
Referenced by RDKit::SmilesToMol().
sanitize the molecule after building it
Definition at line 24 of file SmilesParse.h.
Referenced by RDKit::SmilesToMol().
bool RDKit::SmilesParserParams::skipCleanup |
skip the final cleanup stage (for internal use)
Definition at line 32 of file SmilesParse.h.
bool RDKit::SmilesParserParams::strictCXSMILES |
throw an exception if the CXSMILES parsing fails
Definition at line 28 of file SmilesParse.h.