BALL::LogP Class Reference

#include <BALL/STRUCTURE/logP.h>

Public Member Functions
	LogP ()
	~LogP ()
double	calculate (const String &usmile)

Detailed Description

Class for calculation of the Octonal/Water partition coefficient.
Based on Wildman and Crippen, J. Chem. Inf. Comput. Sci. 1999, 39, 868-873

Definition at line 18 of file logP.h.

Constructor & Destructor Documentation

BALL::LogP::LogP

(

)

BALL::LogP::~LogP

(

)

Member Function Documentation

double BALL::LogP::calculate

(

const String &

usmile

)

calculate the LogP value for the given compound