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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 | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SAPLines | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SBTLines | ( | const ROMol & | mol | ) |
std::string RDKit::SGroupWriting::BuildV2000SBVLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SCDSEDLines | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SCLLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
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std::string RDKit::SGroupWriting::BuildV2000SDDLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
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std::string RDKit::SGroupWriting::BuildV2000SDILine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
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std::string RDKit::SGroupWriting::BuildV2000SDSLines | ( | const ROMol & | mol | ) |
std::string RDKit::SGroupWriting::BuildV2000SDTLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SLBLines | ( | const ROMol & | mol | ) |
std::string RDKit::SGroupWriting::BuildV2000SMTLine | ( | const int | idx, |
const SubstanceGroup * | sgroup | ||
) |
std::string RDKit::SGroupWriting::BuildV2000SNCLines | ( | const ROMol & | mol | ) |
std::string RDKit::SGroupWriting::BuildV2000SPLLines | ( | 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::BuildV2000STYLines | ( | const ROMol & | mol | ) |
std::string RDKit::SGroupWriting::BuildV3000BondsBlock | ( | const SubstanceGroup & | sgroup | ) |
std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock | ( | const std::string & | key, |
const Iterator & | dataVectorBegin, | ||
const Iterator & | dataVectorEnd | ||
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std::string RDKit::SGroupWriting::BuildV3000IdxVectorDataBlock | ( | const std::string & | key, |
const std::vector< T * > & | dataVector | ||
) |
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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 | ) |
std::string RDKit::SGroupWriting::FormatV3000CompNoBlock | ( | const SubstanceGroup & | sgroup | ) |
std::string RDKit::SGroupWriting::FormatV3000CStateBlock | ( | const std::vector< SubstanceGroup::CState > & | cstates | ) |
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inline |
Definition at line 57 of file MolSGroupWriting.h.
References FormatV2000DoubleField().
std::string RDKit::SGroupWriting::FormatV3000ParentBlock | ( | const SubstanceGroup & | sgroup | ) |
std::string RDKit::SGroupWriting::FormatV3000StringPropertyBlock | ( | const std::string & | prop, |
const SubstanceGroup & | sgroup | ||
) |
const std::string RDKit::SGroupWriting::GetMolFileSGroupInfo | ( | const RWMol & | mol | ) |
const std::string RDKit::SGroupWriting::GetV3000MolFileSGroupLines | ( | const unsigned int | idx, |
const SubstanceGroup & | sgroup | ||
) |