#include <smartsParser.h>
Public Types | |
| enum | SPBondOrder { SINGLE = 1, SINGLE_UP, SINGLE_UP_OR_ANY, SINGLE_DOWN, SINGLE_DOWN_OR_ANY, SINGLE_OR_AROMATIC, AROMATIC, DOUBLE, TRIPLE, NOT_NECESSARILY_CONNECTED, IN_RING, ANY } |
| the bond orders supported by SMARTS-patterns | |
Public Member Functions | |
Constructors and destructors | |
| SPBond () | |
| Default constructor. | |
| SPBond (SPBondOrder bond_order) | |
| Detailed constructor with bond order. | |
| SPBond (SPAtom *first, SPAtom *second, SPBondOrder bond_order) | |
| Detailed constructor with. | |
| virtual | ~SPBond () throw () |
| Destructor. | |
Accessors | |
| ZEIsomerType | getZEType () const |
| returns the Z/E isomer type | |
| void | setZEType (ZEIsomerType type) |
| sets the Z/E isomer type | |
| void | setBondOrder (SPBondOrder bond_order) |
| sets the bond order | |
| SPBondOrder | getBondOrder () const |
| returns the bond order | |
| bool | isNot () const |
| return true if a general negation is set | |
| void | setNot (bool is_not) |
| set the general negation to the bool given | |
| bool | equals (const Bond *bond) const |
Protected Attributes | |
| ZEIsomerType | ze_type_ |
| Z/E isomer type. | |
| SPBondOrder | bond_order_ |
| the bond order | |
| bool | not_ |
| general negation flag | |
This class represents a bond of the smarts parser. The normal bond representation of BALL is not sufficient in this case, because many other properties are needed for the SMARTS-patterns. For example the "or any" orders