MolSGroupWriting.h File Reference

#include <boost/algorithm/string/trim.hpp>
#include <boost/format.hpp>
#include <GraphMol/SubstanceGroup.h>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::SGroupWriting

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

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