OBQueryAtom Class Reference
[Substructure Searching]
#include <openbabel/query.h>
Inherited by OBAutomorphismQueryAtom.
Public Member Functions | |
| OBQueryAtom (int atomicNum=6, bool isInRing=false, bool isAromatic=false) | |
| virtual | ~OBQueryAtom () |
| unsigned int | GetIndex () const |
| const std::vector< OBQueryBond * > & | GetBonds () const |
| const std::vector< OBQueryAtom * > & | GetNbrs () const |
| virtual bool | Matches (const OBAtom *atom) const |
Protected Attributes | |
| unsigned int | m_index |
| int | m_atomicNum |
| bool | m_isInRing |
| bool | m_isAromatic |
| std::vector< OBQueryBond * > | m_bonds |
| std::vector< OBQueryAtom * > | m_nbrs |
Friends | |
| class | OBQuery |
| class | OBQueryBond |
Detailed Description
Atom in an OBQuery.
The OBQueryAtom class defines an interface for query atoms. The class provides some general methods and properties to access the topology information. The Matches method can be reimplemented in subclasses to get custom matching behavior.
The default Matches implementation only checks the atomic number.
See Substructure Search for more information.
- See also:
- OBQuery OBQueryBond OBIsomorphismMapper
- Since:
- version 2.3
Constructor & Destructor Documentation
| OBQueryAtom | ( | int | atomicNum = 6, |
| bool | isInRing = false, |
||
| bool | isAromatic = false |
||
| ) | [inline] |
Constructor.
- Parameters:
-
atomicNum The atomic number for this query atom. isInRing Specify wether the query atom is in a ring. Default is false. isAromatic Specify wether the query atom is aromatic. Default is false.
| virtual ~OBQueryAtom | ( | ) | [inline, virtual] |
Member Function Documentation
| unsigned int GetIndex | ( | ) | const [inline] |
Get the index for this query atom. Atoms are indexed starting from 0. This method is used by OBIsomorphismMapper implementations.
| const std::vector<OBQueryBond*>& GetBonds | ( | ) | const [inline] |
Get the query bonds for this atom. This method is used by OBIsomorphismMapper implementations.
Referenced by OBQuery::GetBond().
| const std::vector<OBQueryAtom*>& GetNbrs | ( | ) | const [inline] |
Get the neighbor query atoms. This method is used by OBIsomorphismMapper implementations.
Referenced by OBQuery::GetBond().
| virtual bool Matches | ( | const OBAtom * | atom ) | const [inline, virtual] |
This is the match method to verify if an OBQueryAtom and OBAtom class match. The default implementation only checks if the atomic numbers match. Reimplement this method in a subclass for more advances matching. This method is used by OBIsomorphismMapper implementations.
- Parameters:
-
atom The OBAtom object to compare this OBQueryAtom with.
Friends And Related Function Documentation
friend class OBQuery [friend] |
friend class OBQueryBond [friend] |
Member Data Documentation
unsigned int m_index [protected] |
Referenced by OBQuery::AddAtom().
int m_atomicNum [protected] |
bool m_isInRing [protected] |
bool m_isAromatic [protected] |
std::vector<OBQueryBond*> m_bonds [protected] |
std::vector<OBQueryAtom*> m_nbrs [protected] |
The documentation for this class was generated from the following file:
