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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 = false |
Definition at line 92 of file SmilesParse.h.
bool RDKit::v1::SmilesParserParams::allowCXSMILES = true |
recognize and parse CXSMILES
Definition at line 97 of file SmilesParse.h.
int RDKit::v1::SmilesParserParams::debugParse = 0 |
enable debugging in the SMILES parser
Definition at line 93 of file SmilesParse.h.
bool RDKit::v1::SmilesParserParams::parseName = true |
parse (and set) the molecule name as well
Definition at line 100 of file SmilesParse.h.
bool RDKit::v1::SmilesParserParams::removeHs = true |
remove Hs after constructing the molecule
Definition at line 101 of file SmilesParse.h.
std::map<std::string, std::string>* RDKit::v1::SmilesParserParams::replacements |
bool RDKit::v1::SmilesParserParams::sanitize = true |
sanitize the molecule after building it
Definition at line 94 of file SmilesParse.h.
bool RDKit::v1::SmilesParserParams::skipCleanup = false |
skip the final cleanup stage
Definition at line 102 of file SmilesParse.h.
bool RDKit::v1::SmilesParserParams::strictCXSMILES |
throw an exception if the CXSMILES parsing fails
Definition at line 98 of file SmilesParse.h.