BALL  1.4.79
Public Member Functions | List of all members
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

◆ LogP()

BALL::LogP::LogP ( )

◆ ~LogP()

BALL::LogP::~LogP ( )

Member Function Documentation

◆ calculate()

double BALL::LogP::calculate ( const String usmile)

calculate the LogP value for the given compound