Open Babel: InChIFormat Class Reference

Classes | Public Types | Public Member Functions | Static Public Member Functions | Static Protected Member Functions | Protected Attributes

# InChIFormat Class Reference

`#include <inchiformat.h>`

Inheritance diagram for InChIFormat:

List of all members.

## Classes
struct | InchiLess
| Compare std::strings with embedded numbers so that. More...
## Public Types
typedef std::map< std::string, unsigned > | NameIndexType
typedef std::map< const char *, OBPlugin *, CharPtrLess > | PluginMapType
typedef PluginMapType::const_iterator | PluginIterator
## Public Member Functions
| InChIFormat ()
virtual const char * | Description ()
virtual const char * | SpecificationURL ()
virtual bool | ReadMolecule (OBBase *pOb, OBConversion *pConv)
virtual bool | WriteMolecule (OBBase *pOb, OBConversion *pConv)
virtual int | SkipObjects (int n, OBConversion *pConv)
virtual bool | ReadChemObject (OBConversion *pConv)
virtual bool | WriteChemObject (OBConversion *pConv)
const std::type_info & | GetType ()
const char * | TypeID ()
virtual const char * | TargetClassDescription ()
virtual const char * | GetMIMEType ()
virtual unsigned int | Flags ()
virtual OBFormat * | MakeNewInstance ()
int | RegisterFormat (const char *ID, const char *MIME=NULL)
virtual bool | Display (std::string &txt, const char *param, const char *ID=NULL)
virtual OBPlugin * | MakeInstance (const std::vector< std::string > &)
virtual void | Init ()
const char * | GetID () const
virtual PluginMapType & | GetMap () const =0
## Static Public Member Functions
static char | CompareInchi (const string &Inchi1, const string &Inchi2)
static string | InChIErrorMessage (const char ch)
static bool | EditInchi (std::string &inchi, std::string &spec)
static bool | ReadChemObjectImpl (OBConversion *pConv, OBFormat *)
static bool | WriteChemObjectImpl (OBConversion *pConv, OBFormat *)
static bool | DoOutputOptions (OBBase *pOb, OBConversion *pConv)
static bool | ReadNameIndex (NameIndexType &index, const std::string &datafilename, OBFormat *pInFormat)
static OBFormat * | FormatFromMIME (const char *MIME)
static OBPlugin * | GetPlugin (const char *Type, const char *ID)
static bool | ListAsVector (const char *PluginID, const char *param, std::vector< std::string > &vlist)
static void | List (const char *PluginID, const char *param=NULL, std::ostream *os=&std::cout)
static std::string | ListAsString (const char *PluginID, const char *param=NULL)
static std::string | FirstLine (const char *txt)
static PluginIterator | Begin (const char *PluginID)
static PluginIterator | End (const char *PluginID)
Routines to handle the -C option for combining data from several OBMols
static bool | DeferMolOutput (OBMol *pmol, OBConversion *pConv, OBFormat *pF)
static bool | OutputDeferredMols (OBConversion *pConv)
static bool | DeleteDeferredMols ()
static OBMol * | MakeCombinedMolecule (OBMol *pFirst, OBMol *pSecond)
## Static Protected Member Functions
static PluginMapType & | PluginMap ()
static PluginMapType & | GetTypeMap (const char *PluginID)
static OBPlugin * | BaseFindType (PluginMapType &Map, const char *ID)
## Protected Attributes
const char * | _id

## Member Typedef Documentation

typedef std::map<std::string, unsigned> NameIndexType`[inherited]`

typedef std::map<const char*, OBPlugin*, CharPtrLess> PluginMapType`[inherited]`

## Constructor & Destructor Documentation

InChIFormat | ( | ) | `[inline]`

## Member Function Documentation

virtual const char* Description | ( | ) | `[inline, virtual]`

Information on this format. Printed out in response to -Hxxx option where xxx id the id of the format.

Must be provided by each format class. Can include a list of command line Options. These may be used to construction check boxes, radio buttons etc for GUI interface.

Implements OBFormat.

virtual const char* SpecificationURL | ( | ) | `[inline, virtual]`

Web address where the format is defined.

Reimplemented from OBFormat.

virtual bool ReadMolecule | ( | OBBase * | ,
|  | OBConversion * |
| ) |  | `[virtual]`

The "API" interface Read function.

Reads a single object. Does not make a new object on the heap; can be used with a pointer to an chem object on the heap or the stack.

Reimplemented from OBFormat.

virtual bool WriteMolecule | ( | OBBase * | ,
|  | OBConversion * |
| ) |  | `[virtual]`

The "API" interface Write function.

Writes a single object Does not delete the object; can be used with a pointer to an chem object on the heap or the stack.

Returns:
  false on error.

Reimplemented from OBFormat.

virtual int SkipObjects | ( | int | ,
|  | OBConversion * |
| ) |  | `[virtual]`

Skip past first n objects in input stream (or current one with n=0)

Returns:
  1 on success, -1 on error and 0 if not implemented

Reimplemented from OBFormat.

static char CompareInchi | ( | const string & | Inchi1,
|  | const string & | Inchi2
| ) |  | `[static]`

static string InChIErrorMessage | ( | const char | ch ) | `[static]`

static bool EditInchi | ( | std::string & | inchi,
|  | std::string & | spec
| ) |  | `[static]`

Removes layers or truncates InChi, according to

Parameters:

  spec | which can contain any number of:/formula /connect /nostereo /nosp3 /noEZ /nochg /noiso
  inchi | The inchi string

bool ReadChemObjectImpl | ( | OBConversion * | pConv,
|  | OBFormat * | pFormat
| ) |  | `[static, inherited]`

Static routine, which can be called from elsewhere.

Referenced by XMLMoleculeFormat::ReadChemObject().

bool WriteChemObjectImpl | ( | OBConversion * | pConv,
|  | OBFormat * | pFormat
| ) |  | `[static, inherited]`

Static routine, which can be called from elsewhere.

Referenced by XMLMoleculeFormat::WriteChemObject().

virtual bool ReadChemObject | ( | OBConversion * | pConv ) | `[inline, virtual, inherited]`

The "Convert" interface for reading a new molecule.

Reimplemented from OBFormat.

virtual bool WriteChemObject | ( | OBConversion * | pConv ) | `[inline, virtual, inherited]`

The "Convert" interface for writing a new molecule.

Reimplemented from OBFormat.

bool DoOutputOptions | ( | OBBase * | pOb,
|  | OBConversion * | pConv
| ) |  | `[static, inherited]`

Applies output options to molecule. Returns false to terminate output.

bool DeferMolOutput | ( | OBMol * | pmol,
|  | OBConversion * | pConv,
|  | OBFormat * | pF
| ) |  | `[static, inherited]`

Defer output of a molecule until later, so it can be combined with others

Returns:
  Success, or false if no molecule was read.

Instead of sending molecules for output via AddChemObject(), they are saved in here in OBMoleculeFormat or discarded. By default they are saved only if they are in the first input file. Parts of subsequent molecules, such as chemical structure, coordinates and OBGenericData can replace the parts in molecules with the same title that have already been stored, subject to a set of rules. After all input files have been read, the stored molecules (possibly now having augmented properties) are sent to the output format.

Is a static function with *this as parameter so that it can be called from other format classes like XMLMoleculeFormat which are not derived from OBMoleculeFormat.

bool OutputDeferredMols | ( | OBConversion * | pConv ) | `[static, inherited]`

Write out all molecules queued with DeferMolOutput.

bool DeleteDeferredMols | ( | ) | `[static, inherited]`

Delete the list of queued molecules from DeferMolOutput.

OBMol * MakeCombinedMolecule | ( | OBMol * | pFirst,
|  | OBMol * | pSecond
| ) |  | `[static, inherited]`

Returns:
  the OBMol which combines `pFirst` and `pSecond` (i.e.)

Makes a new OBMol on the heap by combining two molecules according to the rule below. If both have OBGenericData of the same type, or OBPairData with the same attribute, the version from pFirst is used. Returns a pointer to a new OBMol which will need deleting by the calling program (probably by being sent to an output format). If the molecules cannot be regarded as being the same structure a NULL pointer is returned and an error message logged.

pFirst and pSecond and the objects they point to are not changed. (const modifiers difficult because class OBMol not designed appropriately)

Combining molecules: rules for each of the three parts Title: Use the title of pFirst unless it has none, when use that of pSecond. Warning if neither molecule has a title.

Structure

- a structure with atoms replaces one with no atoms
- a structure with bonds replaces one with no bonds, provided the formula is the same, else an error.
- structures with atoms and bonds are compared by InChI; error if not the same.
- a structure with 3D coordinates replaces one with 2D coordinates
- a structure with 2D coordinates replace one with 0D coordinates

OBGenericData OBPairData

bool ReadNameIndex | ( | NameIndexType & | index,
|  | const std::string & | datafilename,
|  | OBFormat * | pInFormat
| ) |  | `[static, inherited]`

Attempts to read the index file datafilename.obindx successively from the following directories:

- the current directory
- that in the environment variable BABEL_DATADIR or in the macro BABEL_DATADIR if the environment variable is not set
- in a subdirectory of the BABEL_DATADIR directory with the version of OpenBabel as its name An index of type NameIndexType is then constructed. NameIndexType is defined in obmolecformat.h and may be a std::tr1::unordered_map (a hash_map) or std::map. In any case it is searched by

            NameIndexType::iterator itr = index.find(molecule_name);
            if(itr!=index.end())
            unsigned pos_in_datafile = itr->second;

  pos_in_datafile is used as a parameter in seekg() to read from the datafile

If no index is found, it is constructed from the datafile by reading all of it using the format pInFormat, and written to the directory containing the datafile. This means that this function can be used without worrying whether there is an index. It will be slow to execute the first time, but subsequent uses get the speed benefit of indexed access to the datafile.

The serialization and de-serialization of the NameIndexType is entirely in this routine and could possibly be improved. Currently re-hashing is done every time the index is read.

const std::type_info& GetType | ( | void | ) | `[inline, virtual, inherited]`

Returns:
  the type of data converted by this format (here, OBMol)

Reimplemented from OBFormat.

const char* TypeID | ( | ) | `[inline, virtual, inherited]`

Redefined by each plugin type: "formats", "fingerprints", etc.

Reimplemented from OBPlugin.

const char * TargetClassDescription | ( | ) | `[virtual, inherited]`

A decription of the chemical object converted by this format.

If not provided, the object type used by the default format is used (usually OBMol).

Referenced by OBConversion::ReportNumberConverted().

virtual const char* GetMIMEType | ( | ) | `[inline, virtual, inherited]`

Chemical MIME type associated with this file type (if any)

virtual unsigned int Flags | ( | ) | `[inline, virtual, inherited]`

Decribes the capabilities of the format (Read only etc.)

Currently, can be a bitwise OR of any of the following NOTREADABLE READONEONLY NOTWRITABLE WRITEONEONLY DEFAULTFORMAT READBINARY WRITEBINARY READXML

Reimplemented in InChICompareFormat.

Referenced by OBConversion::AddChemObject(), OBConversion::Convert(), OBConversion::FullConvert(), OBConversion::GetNextFormat(), OBConversion::InstallStreamFilter(), OBConversion::OpenAndSetFormat(), OBMoleculeFormat::ReadChemObjectImpl(), OBConversion::ReadFile(), OBConversion::SetInFormat(), OBConversion::SetOutFormat(), and OBConversion::WriteFile().

virtual OBFormat* MakeNewInstance | ( | ) | `[inline, virtual, inherited]`

Returns:
  a pointer to a new instance of the format, or NULL if fails. Normally a single global instance is used but this may cause problems if there are member variables and the format is used in more than one place in the program.

int RegisterFormat | ( | const char * | ID,
|  | const char * | MIME = `NULL`
| ) |  | `[inherited]`

Referenced by OBConversion::RegisterFormat().

bool Display | ( | std::string & | txt,
|  | const char * | param,
|  | const char * | ID = `NULL`
| ) |  | `[virtual, inherited]`

Provides a description in txt of the format specified by itr. If param starts with "in", read", "out" or "write" only the appropriate formats are output. The others return false. If param contains "verbose", the whole description is output.

Reimplemented from OBPlugin.

OBFormat * FormatFromMIME | ( | const char * | MIME ) | `[static, inherited]`

The documentation for this class was generated from the following file:

- inchiformat.h

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