7 #ifndef BALL_KERNEL_STANDARDPREDICATES_H
8 #define BALL_KERNEL_STANDARDPREDICATES_H
10 #ifndef BALL_DATATYPE_STRINGHASHMAP_H
14 #ifndef BALL_DATATYPE_HASHSET_H
18 #ifndef BALL_KERNEL_BOND_H
22 #ifndef BALL_KERNEL_EXPRESSION_H
26 #ifndef BALL_STRUCTURE_SMARTSMATCHER_H
30 #ifndef BALL_QSAR_AROMATICITYPROCESSOR_H
34 #ifndef BALL_QSAR_RINGPERCEPTIONPROCESSOR_H
64 virtual
bool operator () (const
Atom& atom) const;
81 virtual
bool operator () (const
Atom& atom) const;
98 virtual
bool operator () (const
Atom& atom) const;
115 virtual
bool operator () (const
Atom& atom) const;
131 virtual
bool operator () (const
Atom& atom) const;
147 virtual
bool operator () (const
Atom& atom) const;
164 virtual
bool operator () (const
Atom& atom) const;
181 virtual
bool operator () (const
Atom& atom) const;
198 virtual
bool operator () (const
Atom& atom) const;
215 virtual
bool operator () (const
Atom& atom) const;
232 virtual
bool operator () (const
Atom& atom) const;
253 virtual
bool operator () (const
Atom& atom) const;
269 virtual
bool operator () (const
Atom& atom) const;
286 virtual
bool operator () (const
Atom& atom) const;
301 virtual
bool operator () (const
Atom& atom) const;
317 virtual
bool operator () (const
Atom& atom) const;
342 virtual
bool operator () (const
Atom& atom) const;
367 virtual
bool operator () (const
Atom& atom) const;
370 bool testPredicate_(const
Atom& atom,
Bond::Order order) const;
388 virtual
bool operator () (const
Atom& atom) const;
406 virtual
bool operator () (const
Atom& atom) const;
425 virtual
bool operator () (const
Atom& atom) const;
449 virtual
bool operator () (const
Atom& atom) const;
452 bool testPredicate_(const
Atom& atom) const;
492 BONDTYPE__UNINITIALISED = 0,
494 BONDTYPE__SINGLE = 2,
495 BONDTYPE__DOUBLE = 3,
496 BONDTYPE__TRIPLE = 4,
497 BONDTYPE__QUADRUPLE = 5,
498 BONDTYPE__AROMATIC = 6
621 std::list<CTPNode*> children_;
642 :
public binary_function<const CTPNode*, const CTPNode*, bool>
647 if ((a != 0) && (b != 0))
660 Log.
error() <<
"greater_: got NULL pointers" << std::endl;
678 virtual
void clear();
684 virtual
bool operator () (const
Atom& atom) const;
690 virtual
void setArgument(const
String& argument);
714 void cleanUpNodes_(std::vector<
CTPNode*>& all_nodes);
720 bool bondOrderMatch_(const
Bond& bond, const
CTPNode& node) const;
722 bool find_(const
Atom& atom, const
CTPNode* current,
739 virtual
bool operator () (const
Atom& atom) const;
754 virtual
bool operator () (const
Atom& atom) const;
770 virtual
bool operator () (const
Atom& atom) const;
790 virtual
bool operator () (const
Atom& atom) const;
812 virtual
bool operator () (const
Atom& atom) const;
828 virtual
bool operator () (const
Atom& atom) const;
853 bool operator () (
const Atom& atom);
877 const Atom* first_atom_;
893 std::vector<const Atom*> ring_atoms_;
919 virtual
bool operator () (const
Atom& atom) const;
#define BALL_CREATE(name)
BALL_EXPORT LogStream Log
LogStream & error(int n=0)
HashMap class based on the STL map (containing serveral convenience functions)
NumberOfBondsPredicate()
Default constructor.
void addChild(CTPNode *child)
void removeChild(CTPNode *child)
CTPNode * getParent() const
ConstIterator end() const
ConstIterator begin() const
void linkWith(CTPNode *partner)
const HashSet< CTPNode * > & getLinkSet() const
Size getNumberOfChildren() const
CTPNode(const CTPNode &node)
std::list< CTPNode * >::const_iterator ConstIterator
void setBondType(char type)
void setParent(CTPNode *parent)
void setBondType(Size type)
::std::list< CTPNode * > & getChildren()
void setSymbol(const String &symbol)
char getBondTypeChar() const
std::list< CTPNode * >::iterator Iterator
bool dfs(const Atom &atom, const Size limit)
virtual ~RingFinder()
Destructor.
const HashSet< const Bond * > & getVisitedBonds() const
RingFinder()
Default constructor.
const std::vector< const Atom * > & getRingAtoms() const
virtual ~SMARTSPredicate()
SMARTSPredicate(const SMARTSPredicate &pred)
This processor provides methods for detection and assignment of aromaticity.