RDKit
Open-source cheminformatics and machine learning.
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#include <ReactionParser.h>
Public Attributes | |
bool | sanitize = false |
std::map< std::string, std::string > | replacements |
bool | allowCXSMILES = true |
bool | strictCXSMILES |
Definition at line 73 of file ReactionParser.h.
recognize and parse CXSMILES
Definition at line 77 of file ReactionParser.h.
std::map<std::string, std::string> RDKit::v2::ReactionParser::ReactionSmartsParserParams::replacements |
allows SMILES "macros"
Definition at line 76 of file ReactionParser.h.
sanitize the molecules after building them
Definition at line 74 of file ReactionParser.h.
bool RDKit::v2::ReactionParser::ReactionSmartsParserParams::strictCXSMILES |
throw an exception if the CXSMILES parsing fails
Definition at line 78 of file ReactionParser.h.