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logP.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_LOGP_H
#define BALL_LOGP_H
#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif
#include <BALL/STRUCTURE/molecularSimilarity.h>
namespace BALL
{
class BALL_EXPORT LogP
{
public:
LogP();
~LogP();
double calculate(const String& usmile);
private:
void addRule(String smarts, double value);
std::vector<std::pair<String,double> > rules_;
MolecularSimilarity* molecular_similarity_;
};
}
#endif // BALL_LOGP_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::LogP::~LogP
~LogP()
BALL::LogP::LogP
LogP()
BALL::LogP::calculate
double calculate(const String &usmile)
BALL::MolecularSimilarity
Definition molecularSimilarity.h:32
BALL::String
Definition string.h:57
common.h
molecularSimilarity.h
BALL
Definition constants.h:13