OBAtomClassData Class Reference
Handle atom classes in reaction SMILES/SMIRKS. More...
#include <openbabel/atomclass.h>
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 |
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.
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
Referenced by OBDepict::DrawMolecule().
| int GetClass | ( | int | indx | ) | const [inline] |
- Returns:
- 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] |
Set the attribute (key), which can be used to retrieve this data.
Referenced by OBGastChrg::AssignPartialCharges(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), 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::DoTransformations(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), 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 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().
DataOrigin _source [protected, inherited] |
source of data for accounting
Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().
The documentation for this class was generated from the following file:
