6 #ifndef BALL_QSAR_AROMATICITYPROCESSOR_H 7 #define BALL_QSAR_AROMATICITYPROCESSOR_H 9 #ifndef BALL_KERNEL_ATOMCONTAINER_H 13 #ifndef BALL_DATATYPE_OPTIONS_H 63 AromaticityProcessor(const AromaticityProcessor& aro);
67 virtual ~AromaticityProcessor();
76 AromaticityProcessor& operator = (const AromaticityProcessor& aro);
87 void setDefaultOptions();
109 void aromatizeSimple(vector<vector<
Atom*> >& sssr);
120 virtual
bool start();
137 bool simpleCanBeAromatic_(const
HashSet<
Atom*>& ring);
142 bool simpleCanBeAromaticWeaker_(const
HashSet<
Atom*>& ring);
156 bool hasConjugatedDoubleBonds_(
HashSet<
Atom*> ring);
166 bool overwrite_bond_orders_;
170 #endif // BALL_QSAR_AROMATICITYPROCESSOR_H #define BALL_CREATE(name)
Default values for options.
static const bool OVERWRITE_BOND_ORDERS
-*- Mode: C++; tab-width: 2; -*-
This processor provides methods for detection and assignment of aromaticity.
static const char * OVERWRITE_BOND_ORDERS