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RDKit
Open-source cheminformatics and machine learning.
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#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 |
Definition at line 43 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::allowCXSMILES = true |
recognize and parse CXSMILES
Definition at line 45 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::debugParse = false |
enable debugging in the SMILES parser
Definition at line 51 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::parseName = true |
parse (and set) the molecule name as well
Definition at line 48 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::removeHs = true |
remove Hs after constructing the molecule
Definition at line 49 of file SmilesParse.h.
std::map<std::string, std::string> RDKit::v2::SmilesParse::SmilesParserParams::replacements |
allows SMILES "macros"
Definition at line 53 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::sanitize = true |
sanitize the molecule after building it
Definition at line 44 of file SmilesParse.h.
Referenced by RDKit::GeneralMolSupplier::getSupplier(), 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().
bool RDKit::v2::SmilesParse::SmilesParserParams::skipCleanup = false |
skip the final cleanup stage
Definition at line 50 of file SmilesParse.h.
bool RDKit::v2::SmilesParse::SmilesParserParams::strictCXSMILES |
throw an exception if the CXSMILES parsing fails
Definition at line 46 of file SmilesParse.h.