RDKit
Open-source cheminformatics and machine learning.
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Namespaces | Typedefs | Functions
MolSGroupParsing.h File Reference
#include <RDGeneral/export.h>
#include <GraphMol/SubstanceGroup.h>
#include <RDGeneral/FileParseException.h>
#include <sstream>

Go to the source code of this file.

Namespaces

namespace  RDKit
 Std stuff.
 
namespace  RDKit::SGroupParsing
 

Typedefs

typedef std::map< int, SubstanceGroup > RDKit::SGroupParsing::IDX_TO_SGROUP_MAP
 
typedef std::map< int, STR_VECT > RDKit::SGroupParsing::IDX_TO_STR_VECT_MAP
 

Functions

unsigned int RDKit::SGroupParsing::ParseSGroupIntField (const std::string &text, unsigned int line, unsigned int &pos, bool isFieldCounter=false)
 
unsigned int RDKit::SGroupParsing::ParseSGroupIntField (bool &ok, bool strictParsing, const std::string &text, unsigned int line, unsigned int &pos, bool isFieldCounter=false)
 
double RDKit::SGroupParsing::ParseSGroupDoubleField (const std::string &text, unsigned int line, unsigned int &pos)
 
double RDKit::SGroupParsing::ParseSGroupDoubleField (bool &ok, bool strictParsing, const std::string &text, unsigned int line, unsigned int &pos)
 
SubstanceGroup * RDKit::SGroupParsing::FindSgIdx (IDX_TO_SGROUP_MAP &sGroupMap, int sgIdx, unsigned int line)
 
template<class Exc = FileParseException>
void RDKit::SGroupParsing::SGroupWarnOrThrow (bool strictParsing, const std::string &msg)
 
void RDKit::SGroupParsing::ParseSGroupV2000STYLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000VectorDataLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SDILine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SSTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SMTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SLBLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SCNLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SDSLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SBVLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SDTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SDDLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SCDSEDLine (IDX_TO_SGROUP_MAP &sGroupMap, IDX_TO_STR_VECT_MAP &dataFieldsMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing, unsigned int &counter, unsigned int &lastDataSGroup, std::ostringstream &currentDataField)
 
void RDKit::SGroupParsing::ParseSGroupV2000SPLLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SNCLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SAPLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SCLLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseSGroupV2000SBTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line, bool strictParsing=true)
 
template<class T >
RDKIT_FILEPARSERS_EXPORT std::vector< T > RDKit::SGroupParsing::ParseV3000Array (std::stringstream &stream, int maxV=-1, bool strictParsing=false)
 
template<class T >
std::vector< T > RDKit::SGroupParsing::ParseV3000Array (const std::string &s, int maxV=-1, bool strictParsing=false)
 
void RDKit::SGroupParsing::ParseV3000CStateLabel (RWMol *mol, SubstanceGroup &sgroup, std::stringstream &stream, unsigned int line, bool strictParsing=true)
 
void RDKit::SGroupParsing::ParseV3000SAPLabel (RWMol *mol, SubstanceGroup &sgroup, std::stringstream &stream, bool strictParsing=true)
 
std::string RDKit::SGroupParsing::ParseV3000StringPropLabel (std::stringstream &stream)
 
std::string RDKit::SGroupParsing::ParseV3000SGroupsBlock (std::istream *inStream, unsigned int line, unsigned int nSgroups, RWMol *mol, bool strictParsing)