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

Functions

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

Function Documentation

◆ getV3000Line()

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

Referenced by stripSpacesAndCast().

◆ ParseV2000CTAB()

RDKIT_FILEPARSERS_EXPORT 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().

◆ ParseV3000CTAB()

RDKIT_FILEPARSERS_EXPORT 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().

◆ replaceAtomWithQueryAtom()

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

Referenced by stripSpacesAndCast().

◆ stripSpacesAndCast()

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

◆ toDouble()

RDKIT_FILEPARSERS_EXPORT double RDKit::FileParserUtils::toDouble ( const std::string &  input,
bool  acceptSpaces = true 
)

Referenced by stripSpacesAndCast().

◆ toInt()

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

Referenced by stripSpacesAndCast().