RDKit::FileParserUtils Namespace Reference

Functions
template<typename T >
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 Atom *	replaceAtomWithQueryAtom (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
	)

Definition at line 27 of file FileParserUtils.h.

References getV3000Line(), ParseV2000CTAB(), ParseV3000CTAB(), RDKIT_FILEPARSERS_EXPORT, replaceAtomWithQueryAtom(), toDouble(), and toInt().

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().