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rGroupAssembler.h
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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();
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 */
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
forEach.h
system.h
atom.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Molecule
Definition molecule.h:31
BALL::RGroupAssembler::RGroupAssembler
RGroupAssembler(String &scaffold, std::map< String, std::vector< String > > &rgroups)
BALL::RGroupAssembler::RGroupAssembler
RGroupAssembler(std::vector< String > &scaffolds, std::map< String, std::vector< String > > &rgroups)
BALL::RGroupAssembler::~RGroupAssembler
~RGroupAssembler()
BALL::RGroupAssembler::generateNextMolecule
Molecule * generateNextMolecule()
BALL::String
Definition string.h:57
molecule.h
BALL
Definition constants.h:13
smilesParser.h
string.h