RDKit
Open-source cheminformatics and machine learning.
RDKit::FileParserUtils Namespace Reference

Functions

template<typename T >
stripSpacesAndCast (const std::string &input, bool acceptSpaces=false)
 
int toInt (const std::string &input, bool acceptSpaces=false)
 
double toDouble (const std::string &input, bool acceptSpaces=true)
 
std::string getV3000Line (std::istream *inStream, unsigned int &line)
 
bool ParseV3000CTAB (std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing=true, bool expectMEND=true)
 
bool ParseV2000CTAB (std::istream *inStream, unsigned int &line, RWMol *mol, Conformer *&conf, bool &chiralityPossible, unsigned int &nAtoms, unsigned int &nBonds, bool strictParsing=true)
 
AtomreplaceAtomWithQueryAtom (RWMol *mol, Atom *atom)
 

Function Documentation

std::string RDKit::FileParserUtils::getV3000Line ( std::istream *  inStream,
unsigned int &  line 
)

Referenced by stripSpacesAndCast().

bool RDKit::FileParserUtils::ParseV2000CTAB ( std::istream *  inStream,
unsigned int &  line,
RWMol mol,
Conformer *&  conf,
bool &  chiralityPossible,
unsigned int &  nAtoms,
unsigned int &  nBonds,
bool  strictParsing = true 
)

Referenced by stripSpacesAndCast().

bool RDKit::FileParserUtils::ParseV3000CTAB ( std::istream *  inStream,
unsigned int &  line,
RWMol mol,
Conformer *&  conf,
bool &  chiralityPossible,
unsigned int &  nAtoms,
unsigned int &  nBonds,
bool  strictParsing = true,
bool  expectMEND = true 
)

Referenced by stripSpacesAndCast().

Atom* RDKit::FileParserUtils::replaceAtomWithQueryAtom ( RWMol mol,
Atom atom 
)

Referenced by stripSpacesAndCast().

template<typename T >
T RDKit::FileParserUtils::stripSpacesAndCast ( const std::string &  input,
bool  acceptSpaces = false 
)
double RDKit::FileParserUtils::toDouble ( const std::string &  input,
bool  acceptSpaces = true 
)

Referenced by stripSpacesAndCast().

int RDKit::FileParserUtils::toInt ( const std::string &  input,
bool  acceptSpaces = false 
)

Referenced by stripSpacesAndCast().