RDKit::SGroupWriting Namespace Reference

Typedefs
typedef std::unordered_map< int, SubstanceGroup >	IDX_TO_SGROUP_MAP

Functions
std::string	FormatV2000IntField (int value)
std::string	FormatV2000NumEntriesField (int value)
std::string	FormatV2000DoubleField (double value)
std::string	FormatV2000StringField (const std::string &value, unsigned int fieldSize, bool pad, bool addSeparator)
std::string	FormatV3000DoubleField (double value)
std::string	BuildV2000STYLines (const ROMol &mol)
std::string	BuildV2000StringPropLines (const unsigned int entriesPerLine, const ROMol &mol, const std::string &propName, const std::string &propCode, const unsigned int fieldWitdh)
std::string	BuildV2000SLBLines (const ROMol &mol)
std::string	BuildV2000SDSLines (const ROMol &mol)
std::string	BuildV2000SPLLines (const ROMol &mol)
std::string	BuildV2000SNCLines (const ROMol &mol)
std::string	BuildV2000SBTLines (const ROMol &mol)
template<class T>
std::string	BuildV2000IdxVectorDataLines (const unsigned int entriesPerLine, const unsigned int sGroupId, const std::string &code, const T &dataVector)
std::string	BuildV2000SMTLine (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SDILine (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SBVLine (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SDTLine (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SDDLine (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SCDSEDLines (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SAPLines (const int idx, const SubstanceGroup *sgroup)
std::string	BuildV2000SCLLine (const int idx, const SubstanceGroup *sgroup)
const std::string	GetMolFileSGroupInfo (const RWMol &mol)
template<class T>
std::string	BuildV3000IdxVectorDataBlock (const std::string &key, const std::vector< T * > &dataVector)
template<class Iterator>
std::string	BuildV3000IdxVectorDataBlock (const std::string &key, const Iterator &dataVectorBegin, const Iterator &dataVectorEnd)
std::string	BuildV3000BondsBlock (const SubstanceGroup &sgroup)
std::string	FormatV3000StringPropertyBlock (const std::string &prop, const SubstanceGroup &sgroup)
std::string	FormatV3000ParentBlock (const SubstanceGroup &sgroup)
std::string	FormatV3000CompNoBlock (const SubstanceGroup &sgroup)
std::string	FormatV3000BracketBlock (const std::vector< SubstanceGroup::Bracket > brackets)
std::string	FormatV3000CStateBlock (const std::vector< SubstanceGroup::CState > &cstates)
const std::string	GetV3000MolFileSGroupLines (const unsigned int idx, const SubstanceGroup &sgroup)

Typedef Documentation

IDX_TO_SGROUP_MAP

typedef std::unordered_map<int, SubstanceGroup> RDKit::SGroupWriting::IDX_TO_SGROUP_MAP

Definition at line 21 of file MolSGroupWriting.h.

Function Documentation

BuildV2000IdxVectorDataLines()

template<class T>

std::string RDKit::SGroupWriting::BuildV2000IdxVectorDataLines	(	const unsigned int	entriesPerLine,
		const unsigned int	sGroupId,
		const std::string &	code,
		const T &	dataVector )

BuildV2000SAPLines()

std::string RDKit::SGroupWriting::BuildV2000SAPLines	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SBTLines()

std::string RDKit::SGroupWriting::BuildV2000SBTLines

(

const ROMol &

mol

)

BuildV2000SBVLine()

std::string RDKit::SGroupWriting::BuildV2000SBVLine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SCDSEDLines()

std::string RDKit::SGroupWriting::BuildV2000SCDSEDLines	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SCLLine()

std::string RDKit::SGroupWriting::BuildV2000SCLLine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SDDLine()

std::string RDKit::SGroupWriting::BuildV2000SDDLine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SDILine()

std::string RDKit::SGroupWriting::BuildV2000SDILine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SDSLines()

std::string RDKit::SGroupWriting::BuildV2000SDSLines

(

const ROMol &

mol

)

BuildV2000SDTLine()

std::string RDKit::SGroupWriting::BuildV2000SDTLine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SLBLines()

std::string RDKit::SGroupWriting::BuildV2000SLBLines

(

const ROMol &

mol

)

BuildV2000SMTLine()

std::string RDKit::SGroupWriting::BuildV2000SMTLine	(	const int	idx,
		const SubstanceGroup *	sgroup )

BuildV2000SNCLines()

std::string RDKit::SGroupWriting::BuildV2000SNCLines

(

const ROMol &

mol

)

BuildV2000SPLLines()

std::string RDKit::SGroupWriting::BuildV2000SPLLines

(

const ROMol &

mol

)

BuildV2000StringPropLines()

std::string RDKit::SGroupWriting::BuildV2000StringPropLines	(	const unsigned int	entriesPerLine,
		const ROMol &	mol,
		const std::string &	propName,
		const std::string &	propCode,
		const unsigned int	fieldWitdh )

BuildV2000STYLines()

std::string RDKit::SGroupWriting::BuildV2000STYLines

(

const ROMol &

mol

)

BuildV3000BondsBlock()

std::string RDKit::SGroupWriting::BuildV3000BondsBlock

(

const SubstanceGroup &

sgroup

)

BuildV3000IdxVectorDataBlock() [1/2]

template<class Iterator>

std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock	(	const std::string &	key,
		const Iterator &	dataVectorBegin,
		const Iterator &	dataVectorEnd )

BuildV3000IdxVectorDataBlock() [2/2]

template<class T>

std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock	(	const std::string &	key,
		const std::vector< T * > &	dataVector )

FormatV2000DoubleField()

std::string RDKit::SGroupWriting::FormatV2000DoubleField ( double value )

inline

Definition at line 35 of file MolSGroupWriting.h.

Referenced by FormatV3000DoubleField().

FormatV2000IntField()

std::string RDKit::SGroupWriting::FormatV2000IntField ( int value )

inline

Definition at line 25 of file MolSGroupWriting.h.

FormatV2000NumEntriesField()

std::string RDKit::SGroupWriting::FormatV2000NumEntriesField ( int value )

inline

Definition at line 30 of file MolSGroupWriting.h.

FormatV2000StringField()

std::string RDKit::SGroupWriting::FormatV2000StringField ( const std::string & value, unsigned int fieldSize, bool pad, bool addSeparator )

inline

Definition at line 40 of file MolSGroupWriting.h.

FormatV3000BracketBlock()

std::string RDKit::SGroupWriting::FormatV3000BracketBlock

(

const std::vector< SubstanceGroup::Bracket >

brackets

)

FormatV3000CompNoBlock()

std::string RDKit::SGroupWriting::FormatV3000CompNoBlock

(

const SubstanceGroup &

sgroup

)

FormatV3000CStateBlock()

std::string RDKit::SGroupWriting::FormatV3000CStateBlock

(

const std::vector< SubstanceGroup::CState > &

cstates

)

FormatV3000DoubleField()

std::string RDKit::SGroupWriting::FormatV3000DoubleField ( double value )

inline

Definition at line 57 of file MolSGroupWriting.h.

References FormatV2000DoubleField().

FormatV3000ParentBlock()

std::string RDKit::SGroupWriting::FormatV3000ParentBlock

(

const SubstanceGroup &

sgroup

)

FormatV3000StringPropertyBlock()

std::string RDKit::SGroupWriting::FormatV3000StringPropertyBlock	(	const std::string &	prop,
		const SubstanceGroup &	sgroup )

GetMolFileSGroupInfo()

const std::string RDKit::SGroupWriting::GetMolFileSGroupInfo

(

const RWMol &

mol

)

GetV3000MolFileSGroupLines()

const std::string RDKit::SGroupWriting::GetV3000MolFileSGroupLines	(	const unsigned int	idx,
		const SubstanceGroup &	sgroup )