#include <smartsParser.h>
Public Types | |
| enum | PropertyType { ISOTOPE = 1, CHARGE, AROMATIC, ALIPHATIC, IN_NUM_RINGS, IN_RING_SIZE, IN_BRACKETS, CONNECTED, EXPLICIT_HYDROGENS, VALENCE, IMPLICIT_HYDROGENS, DEGREE, RING_CONNECTED, CHIRALITY, SYMBOL } |
| enum of all properties possible for a smarts parser atom | |
Public Member Functions | |
Constructors and destructors | |
| SPAtom () | |
| Default constructor. | |
| SPAtom (const String &symbol) | |
| copy constructor | |
| virtual | ~SPAtom () throw () |
| destructor | |
Accessors | |
| void | setProperty (PropertyType type, int int_value) |
| sets an int property | |
| void | setProperty (PropertyType type, bool flag) |
| sets a flag | |
| void | setProperty (PropertyType type, const Element *element) |
| sets a Element | |
| void | setProperty (PropertyType type, ChiralClass chirality) |
| sets a chirality value | |
| void | setProperty (Property property) |
| sets a property | |
| void | addPropertiesFromSPAtom (SPAtom *sp_atom) |
| adds properties from another SPAtom | |
| void | setNotProperty (PropertyType type) |
| negotiates the property definition | |
| bool | hasProperty (PropertyType type) const |
| returns true if the property is set | |
| PropertyValue | getProperty (PropertyType type) |
| returns a value of the given property type | |
| Size | countProperties () const |
| returns the number of properties | |
| Size | getDefaultValence (const Atom *atom) const |
| return the number of valences of the given atom | |
| Size | countRealValences (const Atom *atom) const |
| returns the number of available valences of the given atom | |
| Size | getNumberOfImplicitHydrogens (const Atom *atom) const |
| returns the number of implicit hydrogens of the given atom | |
Predicates | |
| bool | equals (const Atom *atom) const |
| returns true if the local properties of the atoms match | |
Protected Attributes | |
| Atom * | atom_ |
| the atom which this sp_atom belongs to | |
| std::map< PropertyType, PropertyValue > | properties_ |
| the properties of this SPAtom | |
| std::set< PropertyType > | not_properties_ |
| the properties which are negated | |
This class implements the representation of a atom of the smarts parser. It is faster than using the BALL Atom class with Properties. As all the possible properties are known from the definition of the SMARTS language, the properties are listed within the enumeration.