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RDKit
Open-source cheminformatics and machine learning.
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13 #include <boost/algorithm/string/trim.hpp>
17 namespace SGroupWriting {
24 snprintf(output, 5,
" %3d", value);
25 return std::string(output);
30 snprintf(output, 4,
" %2d", value);
31 return std::string(output);
36 snprintf(output, 11,
"%10.4f", value);
37 return std::string(output);
41 unsigned int fieldSize,
bool pad,
43 std::ostringstream os;
47 if (value.size() >= fieldSize) {
48 os << value.substr(0, fieldSize);
50 os << std::setw(fieldSize) << std::left << value;
67 const std::string &propName,
68 const std::string &propCode,
69 const unsigned int fieldWitdh);
83 const unsigned int sGroupId,
84 const std::string &code,
108 const std::vector<T *> &dataVector);
110 template <
class Iterator>
112 const Iterator &dataVectorBegin,
113 const Iterator &dataVectorEnd);
127 const std::vector<SubstanceGroup::Bracket> brackets);
130 const std::vector<SubstanceGroup::CState> &cstates);
std::string BuildV2000STYLines(const ROMol &mol)
std::string BuildV3000IdxVectorDataBlock(const std::string &key, const std::vector< T * > &dataVector)
std::string FormatV2000StringField(const std::string &value, unsigned int fieldSize, bool pad, bool addSeparator)
std::string FormatV3000DoubleField(double value)
std::string FormatV3000StringPropertyBlock(const std::string &prop, const SubstanceGroup &sgroup)
The class for representing SubstanceGroups.
RWMol is a molecule class that is intended to be edited.
std::string FormatV2000DoubleField(double value)
std::string BuildV3000BondsBlock(const SubstanceGroup &sgroup)
std::string BuildV2000SBTLines(const ROMol &mol)
std::string BuildV2000SAPLines(const int idx, const SubstanceGroup *sgroup)
std::string BuildV2000SCDSEDLines(const int idx, const SubstanceGroup *sgroup)
const std::string GetV3000MolFileSGroupLines(const unsigned int idx, const SubstanceGroup &sgroup)
std::string FormatV3000CompNoBlock(const SubstanceGroup &sgroup)
std::string FormatV2000NumEntriesField(int value)
std::string FormatV2000IntField(int value)
std::string FormatV3000CStateBlock(const std::vector< SubstanceGroup::CState > &cstates)
std::string BuildV2000SNCLines(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 BuildV2000SDILine(const int idx, const SubstanceGroup *sgroup)
std::string BuildV2000SLBLines(const ROMol &mol)
Defines the SubstanceGroup class.
std::unordered_map< int, SubstanceGroup > IDX_TO_SGROUP_MAP
std::string BuildV2000SCLLine(const int idx, const SubstanceGroup *sgroup)
std::string BuildV2000SMTLine(const int idx, const SubstanceGroup *sgroup)
std::string BuildV2000SPLLines(const ROMol &mol)
std::string BuildV2000IdxVectorDataLines(const unsigned int entriesPerLine, const unsigned int sGroupId, const std::string &code, const T &dataVector)
std::string FormatV3000BracketBlock(const std::vector< SubstanceGroup::Bracket > brackets)
std::string BuildV2000SDDLine(const int idx, const SubstanceGroup *sgroup)
std::string BuildV2000SDSLines(const ROMol &mol)
std::string BuildV2000SBVLine(const int idx, const SubstanceGroup *sgroup)
const std::string GetMolFileSGroupInfo(const RWMol &mol)
std::string BuildV2000SDTLine(const int idx, const SubstanceGroup *sgroup)
std::string FormatV3000ParentBlock(const SubstanceGroup &sgroup)