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 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