OBAtomClassData Class Reference

Handle atom classes in reaction SMILES/SMIRKS. More...

#include <openbabel/atomclass.h>

Inheritance diagram for OBAtomClassData:

List of all members.

Public Member Functions

 OBAtomClassData ()
virtual OBGenericDataClone (OBBase *) const
void Clear ()
void Add (int indx, int cl)
bool HasClass (int indx) const
int GetClass (int indx) const
std::string GetClassString (int indx)
int size ()
void SetAttribute (const std::string &v)
void SetOrigin (const DataOrigin s)
virtual const std::string & GetAttribute () const
unsigned int GetDataType () const
virtual const std::string & GetValue () const
virtual DataOrigin GetOrigin () const

Protected Attributes

std::map< int, int > _map
std::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

Handle atom classes in reaction SMILES/SMIRKS.

version 2.2

Class for attaching to OBMol to hold the info from SMILES like [C:2] Useful for reaction SMILES (SMIRKS). It influences the atom id attribute in CML. Not all atoms need have an atom class. The atom class can be any positive or negative integer.

Constructor & Destructor Documentation

OBAtomClassData (  )  [inline]

Member Function Documentation

virtual OBGenericData* Clone ( OBBase  )  const [inline, virtual]

Reimplemented from OBGenericData.

void Clear ( void   )  [inline]

Erase contents.

void Add ( int  indx,
int  cl 
) [inline]

Add an individual value.

bool HasClass ( int  indx  )  const [inline]
true if there is an entry for atom index

Referenced by OBDepict::DrawMolecule().

int GetClass ( int  indx  )  const [inline]
value of class index (Test with HasClass first)

Referenced by OBDepict::DrawMolecule().

std::string GetClassString ( int  indx  )  [inline]

If there is an entry for indx, return ":n" where n is the atomclass value; otherwise return an empty string

int size (  )  [inline]
void SetAttribute ( const std::string &  v  )  [inline, inherited]
virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]
The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType (  )  const [inline, inherited]
the data type for this object as defined in OBGenericDataType
virtual const std::string& GetValue (  )  const [inline, virtual, inherited]

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin (  )  const [inline, virtual, inherited]

Member Data Documentation

std::map<int,int> _map [protected]
std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

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