|
Chemical Data Processing Library C++ API - Version 1.1.1
|
Go to the documentation of this file.
29 #ifndef CDPL_CHEM_INCHIMOLECULARGRAPHWRITER_HPP
30 #define CDPL_CHEM_INCHIMOLECULARGRAPHWRITER_HPP
204 operator const void*()
const;
231 typedef std::vector<inchi_Atom> InChIAtomTable;
232 typedef std::vector<inchi_Stereo0D> InChIStereoInfoList;
233 typedef std::vector<char> StringData;
235 std::ostream& output;
236 InChIAtomTable inchiAtomTable;
237 InChIStereoInfoList inchiStereoInfo;
238 StringData inchiOptions;
239 bool strictErrorChecking;
242 std::string logOutput;
248 #endif // CDPL_CHEM_INCHIMOLECULARGRAPHWRITER_HPP
int getReturnCode() const
Returns the error code of the last write operation.
CDPL_CHEM_API void setFormalCharge(Atom &atom, long charge)
A writer for molecular graph data in the IUPAC International Chemical Identifier (InChI) [INCHI] form...
Definition: INCHIMolecularGraphWriter.hpp:161
Definition of the class CDPL::Base::DataWriter.
Definition of the preprocessor macro CDPL_CHEM_API.
const std::string & getLogOutput() const
Returns the log output that was generated for the last write operation.
#define CDPL_CHEM_API
Tells the compiler/linker which classes, functions and variables are part of the library API.
struct tagINCHIStereo0D inchi_Stereo0D
Definition: INCHIMolecularGraphWriter.hpp:42
Base::DataWriter< MolecularGraph > & write(const MolecularGraph &molgraph)
Writes data of the molecular graph molgraph to the output stream specified in the constructor.
CDPL_CHEM_API void setRadicalType(Atom &atom, unsigned int type)
Atom.
Definition: Atom.hpp:52
struct tagInchiAtom inchi_Atom
Definition: INCHIMolecularGraphWriter.hpp:41
~INCHIMolecularGraphWriter()
Destructor.
INCHIMolecularGraphWriter(std::ostream &os)
Constructs a INCHIMolecularGraphWriter instance that will write data of molecular graphs to the outpu...
const std::string & getMessage() const
Returns the error message associated with the last write operation.
MolecularGraph.
Definition: MolecularGraph.hpp:52
CDPL_CHEM_API void setIsotope(Atom &atom, std::size_t isotope)
The namespace of the Chemical Data Processing Library.
An interface for writing data objects of a given type to an arbitrary data sink.
Definition: DataWriter.hpp:63