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// ----------------------------------------------------
// $Maintainer: Marc Röttig $
// $Authors: Michael Betz, Marc Röttig $
// ----------------------------------------------------
#ifndef BALL_STRUCTURE_RGROUP_ASSEMBLER_H
#define BALL_STRUCTURE_RGROUP_ASSEMBLER_H
#include <map>
#include <vector>
#include <BALL/KERNEL/forEach.h>
#include <BALL/STRUCTURE/smilesParser.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/system.h>
#include <BALL/DATATYPE/string.h>
#include <BALL/KERNEL/atom.h>
namespace BALL
{
class BALL_EXPORT RGroupAssembler
{
public:
RGroupAssembler(String& scaffold, std::map<String, std::vector<String> > & rgroups);
RGroupAssembler(std::vector<String>& scaffolds, std::map<String, std::vector<String> > & rgroups);
~RGroupAssembler();
/** Generate the next combination of scaffold + R-group and return this molecule. If there are no more combination to be generated, null is returned. */
Molecule* generateNextMolecule();
private:
void initCounter_();
bool incrementCounter_();
void appendMoiety_(AtomContainer* molecule, AtomContainer* moiety, String pm_atom);
bool isPlacemark_(const String& s);
std::vector<System*> scaffolds_;
std::map<String, std::vector<System*> > moieties_;
unsigned int scaffold_counter_;
std::map<String, unsigned int> moiety_counter_;
std::vector<std::map<String, unsigned int> > maxcounter_;
bool not_finished_;
};
}
#endif /* BALL_STRUCTURE_RGROUP_ASSEMBLER_H */
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