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RDKit
Open-source cheminformatics and machine learning.
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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 std::unordered_map<int, SubstanceGroup> RDKit::SGroupWriting::IDX_TO_SGROUP_MAP |
Definition at line 18 of file MolSGroupWriting.h.
std::string RDKit::SGroupWriting::BuildV2000IdxVectorDataLines | ( | const unsigned int | entriesPerLine, |
const unsigned int | sGroupId, | ||
const std::string & | code, | ||
const T & | dataVector | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SAPLines | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SBTLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SBVLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SCDSEDLines | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SCLLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SDDLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SDILine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SDSLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SDTLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SLBLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SMTLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SNCLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000SPLLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000StringPropLines | ( | const unsigned int | entriesPerLine, |
const ROMol & | mol, | ||
const std::string & | propName, | ||
const std::string & | propCode, | ||
const unsigned int | fieldWitdh | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV2000STYLines | ( | const ROMol & | mol | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV3000BondsBlock | ( | const SubstanceGroup & | sgroup | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock | ( | const std::string & | key, |
const std::vector< T *> & | dataVector | ||
) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock | ( | const std::string & | key, |
const Iterator & | dataVectorBegin, | ||
const Iterator & | dataVectorEnd | ||
) |
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inline |
Definition at line 34 of file MolSGroupWriting.h.
Referenced by FormatV3000DoubleField().
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inline |
Definition at line 22 of file MolSGroupWriting.h.
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inline |
Definition at line 28 of file MolSGroupWriting.h.
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inline |
Definition at line 40 of file MolSGroupWriting.h.
std::string RDKit::SGroupWriting::FormatV3000BracketBlock | ( | const std::vector< SubstanceGroup::Bracket > | brackets | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::FormatV3000CompNoBlock | ( | const SubstanceGroup & | sgroup | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::FormatV3000CStateBlock | ( | const std::vector< SubstanceGroup::CState > & | cstates | ) |
Referenced by FormatV3000DoubleField().
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inline |
Definition at line 57 of file MolSGroupWriting.h.
References BuildV2000IdxVectorDataLines(), BuildV2000SAPLines(), BuildV2000SBTLines(), BuildV2000SBVLine(), BuildV2000SCDSEDLines(), BuildV2000SCLLine(), BuildV2000SDDLine(), BuildV2000SDILine(), BuildV2000SDSLines(), BuildV2000SDTLine(), BuildV2000SLBLines(), BuildV2000SMTLine(), BuildV2000SNCLines(), BuildV2000SPLLines(), BuildV2000StringPropLines(), BuildV2000STYLines(), BuildV3000BondsBlock(), BuildV3000IdxVectorDataBlock(), FormatV2000DoubleField(), FormatV3000BracketBlock(), FormatV3000CompNoBlock(), FormatV3000CStateBlock(), FormatV3000ParentBlock(), FormatV3000StringPropertyBlock(), GetMolFileSGroupInfo(), and GetV3000MolFileSGroupLines().
std::string RDKit::SGroupWriting::FormatV3000ParentBlock | ( | const SubstanceGroup & | sgroup | ) |
Referenced by FormatV3000DoubleField().
std::string RDKit::SGroupWriting::FormatV3000StringPropertyBlock | ( | const std::string & | prop, |
const SubstanceGroup & | sgroup | ||
) |
Referenced by FormatV3000DoubleField().
const std::string RDKit::SGroupWriting::GetMolFileSGroupInfo | ( | const RWMol & | mol | ) |
Referenced by FormatV3000DoubleField().
const std::string RDKit::SGroupWriting::GetV3000MolFileSGroupLines | ( | const unsigned int | idx, |
const SubstanceGroup & | sgroup | ||
) |
Referenced by FormatV3000DoubleField().