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/****************************************************************************
* Copyright (C) 2009-2013 GGA Software Services LLC
*
* This file is part of Indigo toolkit.
*
* This file may be distributed and/or modified under the terms of the
* GNU General Public License version 3 as published by the Free Software
* Foundation and appearing in the file LICENSE.GPL included in the
* packaging of this file.
*
* This file is provided AS IS with NO WARRANTY OF ANY KIND, INCLUDING THE
* WARRANTY OF DESIGN, MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.
***************************************************************************/
#ifndef __molecule_tautomer_matcher__
#define __molecule_tautomer_matcher__
#include "graph/embedding_enumerator.h"
#include "molecule/molecule_tautomer.h"
#include "base_cpp/auto_ptr.h"
namespace indigo {
class Molecule;
class AromaticityMatcher;
class MoleculeTautomerMatcher
{
public:
DECL_ERROR;
bool highlight;
AromaticityOptions arom_options;
MoleculeTautomerMatcher (Molecule &target, bool substructure);
void setQuery (BaseMolecule &query);
void setRulesList (const PtrArray<TautomerRule> *rules_list);
void setRules (int rules_set, bool force_hydrogens, bool ring_chain);
bool find ();
const int * getQueryMapping ();
static void parseConditions (const char *tautomer_text, int &rules, bool &force_hydrogens, bool &ring_chain);
static int countNonHydrogens (BaseMolecule &molecule);
protected:
bool _find (bool substructure);
static bool _checkRules (TautomerSearchContext &context, int first1, int first2, int last1, int last2);
bool _substructure;
bool _force_hydrogens;
bool _ring_chain;
int _rules;
const PtrArray<TautomerRule> *_rules_list;
AutoPtr<TautomerSearchContext> _context;
Molecule &_target_src;
AutoPtr<BaseMolecule> _query;
Obj<TautomerSuperStructure> _target;
BaseMolecule *_supermol;
Obj<GraphDecomposer> _query_decomposer;
Obj<GraphDecomposer> _target_decomposer;
};
}
#endif
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