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Descriptor Class Reference
Generic QSAR molecular descriptor class. More...
#include <descriptor.h>
Inheritance diagram for Descriptor:
Public Member Functions | |
Constructors and Destructors | |
| Descriptor () | |
| Default constructor. | |
| Descriptor (const Descriptor &descriptor) | |
| Copy constructor. | |
| Descriptor (const String &name) | |
| Named constructor. | |
| Descriptor (const String &name, const String &unit) | |
| Named unit constructor. | |
| virtual | ~Descriptor () |
| Destructor. | |
Assignment | |
| virtual Descriptor & | operator= (const Descriptor &descriptor) |
| Assignment operator. | |
Processor-related methods | |
| Processor::Result | operator() (AtomContainer &ac) |
| operator () | |
Accessors | |
| const String & | getName () const |
| void | setName (const String &name) |
| void | setUnit (const String &name) |
| const String & | getUnit () const |
| virtual double | compute (AtomContainer &ac) |
Protected Member Functions | |
| virtual void | calculate_ (AtomContainer &ac) |
Predicates | |
| virtual bool | isValid_ (AtomContainer &ac) |
Detailed Description
Generic QSAR molecular descriptor class.\