RDKit: MolSGroupWriting.h File Reference

| RDKit Open-source cheminformatics and machine learning.

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Namespaces | Typedefs | Functions
MolSGroupWriting.h File Reference
`#include <RDGeneral/BoostStartInclude.h>`
`#include <boost/algorithm/string/trim.hpp>`
`#include <boost/format.hpp>`
`#include <RDGeneral/BoostEndInclude.h>`
`#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)