OBAtomClassData Class Reference

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

#include <openbabel/atomclass.h>

Inheritance diagram for OBAtomClassData:

[legend]

List of all members.

Public Member Functions
	OBAtomClassData ()
virtual OBGenericData *	Clone (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

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Detailed Description

Handle atom classes in reaction SMILES/SMIRKS.

Since:

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.

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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]

Returns:

true if there is an entry for atom index

int GetClass

(

int

indx

)

const [inline]

Returns:

value of class index (Test with HasClass first)

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]

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin

(

const DataOrigin

s

)

[inline, inherited]

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

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 OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

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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().

DataOrigin _source [protected, inherited]

source of data for accounting

Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().

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

• atomclass.h