RDKit
Open-source cheminformatics and machine learning.
Typedefs | Functions
RDKit::SGroupParsing Namespace Reference

Typedefs

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

Functions

unsigned int ParseSGroupIntField (const std::string &text, unsigned int line, unsigned int &pos, bool isFieldCounter=false)
 
double ParseSGroupDoubleField (const std::string &text, unsigned int line, unsigned int &pos)
 
void ParseSGroupV2000STYLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000VectorDataLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SDILine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SSTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SMTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SLBLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SCNLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SDSLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SBVLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SDTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SDDLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void 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 ParseSGroupV2000SPLLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SNCLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SAPLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SCLLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
void ParseSGroupV2000SBTLine (IDX_TO_SGROUP_MAP &sGroupMap, RWMol *mol, const std::string &text, unsigned int line)
 
template<class T >
std::vector< T > ParseV3000Array (std::stringstream &stream)
 
void ParseV3000CStateLabel (unsigned int line, const std::string &type, SubstanceGroup *sgroup, std::stringstream &stream)
 
void ParseV3000SAPLabel (RWMol *mol, SubstanceGroup *sgroup, std::stringstream &stream)
 
std::string ParseV3000StringPropLabel (std::stringstream &stream)
 
void ParseV3000SGroupsBlock (std::istream *inStream, unsigned int &line, unsigned int nSgroups, RWMol *mol, bool &strictParsing)
 

Typedef Documentation

◆ IDX_TO_SGROUP_MAP

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

Definition at line 16 of file MolSGroupParsing.h.

◆ IDX_TO_STR_VECT_MAP

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

Definition at line 17 of file MolSGroupParsing.h.

Function Documentation

◆ ParseSGroupDoubleField()

double RDKit::SGroupParsing::ParseSGroupDoubleField ( const std::string &  text,
unsigned int  line,
unsigned int &  pos 
)

◆ ParseSGroupIntField()

unsigned int RDKit::SGroupParsing::ParseSGroupIntField ( const std::string &  text,
unsigned int  line,
unsigned int &  pos,
bool  isFieldCounter = false 
)

◆ ParseSGroupV2000SAPLine()

void RDKit::SGroupParsing::ParseSGroupV2000SAPLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SBTLine()

void RDKit::SGroupParsing::ParseSGroupV2000SBTLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SBVLine()

void RDKit::SGroupParsing::ParseSGroupV2000SBVLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SCDSEDLine()

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 
)

◆ ParseSGroupV2000SCLLine()

void RDKit::SGroupParsing::ParseSGroupV2000SCLLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SCNLine()

void RDKit::SGroupParsing::ParseSGroupV2000SCNLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SDDLine()

void RDKit::SGroupParsing::ParseSGroupV2000SDDLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SDILine()

void RDKit::SGroupParsing::ParseSGroupV2000SDILine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SDSLine()

void RDKit::SGroupParsing::ParseSGroupV2000SDSLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SDTLine()

void RDKit::SGroupParsing::ParseSGroupV2000SDTLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SLBLine()

void RDKit::SGroupParsing::ParseSGroupV2000SLBLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SMTLine()

void RDKit::SGroupParsing::ParseSGroupV2000SMTLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SNCLine()

void RDKit::SGroupParsing::ParseSGroupV2000SNCLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SPLLine()

void RDKit::SGroupParsing::ParseSGroupV2000SPLLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000SSTLine()

void RDKit::SGroupParsing::ParseSGroupV2000SSTLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000STYLine()

void RDKit::SGroupParsing::ParseSGroupV2000STYLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseSGroupV2000VectorDataLine()

void RDKit::SGroupParsing::ParseSGroupV2000VectorDataLine ( IDX_TO_SGROUP_MAP &  sGroupMap,
RWMol *  mol,
const std::string &  text,
unsigned int  line 
)

◆ ParseV3000Array()

template<class T >
std::vector<T> RDKit::SGroupParsing::ParseV3000Array ( std::stringstream &  stream)

◆ ParseV3000CStateLabel()

void RDKit::SGroupParsing::ParseV3000CStateLabel ( unsigned int  line,
const std::string &  type,
SubstanceGroup *  sgroup,
std::stringstream &  stream 
)

◆ ParseV3000SAPLabel()

void RDKit::SGroupParsing::ParseV3000SAPLabel ( RWMol *  mol,
SubstanceGroup *  sgroup,
std::stringstream &  stream 
)

◆ ParseV3000SGroupsBlock()

void RDKit::SGroupParsing::ParseV3000SGroupsBlock ( std::istream *  inStream,
unsigned int &  line,
unsigned int  nSgroups,
RWMol *  mol,
bool &  strictParsing 
)

◆ ParseV3000StringPropLabel()

std::string RDKit::SGroupParsing::ParseV3000StringPropLabel ( std::stringstream &  stream)