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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 for calculation of the Octonal/Water partition coefficient.\n
Based on Wildman and Crippen, J. Chem. Inf. Comput. Sci. 1999, 39, 868-873 */
class BALL_EXPORT LogP
{
public:
LogP();
~LogP();
/** calculate the LogP value for the given compound */
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
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