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RDKit
Open-source cheminformatics and machine learning.
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#include <SmilesParse.h>
Public Attributes | |
bool | allowCXSMILES = true |
bool | strictCXSMILES |
bool | parseName = true |
bool | mergeHs |
bool | skipCleanup = false |
bool | debugParse = false |
std::map< std::string, std::string > | replacements |
Definition at line 56 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::allowCXSMILES = true |
recognize and parse CXSMILES extensions
Definition at line 57 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::debugParse = false |
enable debugging in the SMARTS parser
Definition at line 64 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::mergeHs |
toggles merging H atoms in the SMARTS into neighboring atoms
Definition at line 61 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::parseName = true |
parse (and set) the molecule name as well
Definition at line 60 of file SmilesParse.h.
std::map<std::string, std::string> RDKit::v2::SmilesParse::SmartsParserParams::replacements |
allows SMARTS "macros"
Definition at line 66 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::skipCleanup = false |
skip the final cleanup stage
Definition at line 63 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmartsParserParams::strictCXSMILES |
throw an exception if the CXSMILES parsing fails
Definition at line 58 of file SmilesParse.h.