OpenBabel::OBGroupContrib

OBGroupContrib Class Reference

Handle group contribution algorithms. More...

#include <openbabel/groupcontrib.h>

Inheritance diagram for OBGroupContrib:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBGroupContrib ()
 ~OBGroupContrib ()

Protected Member Functions

bool ParseFile (const char *filename)
double GroupContributions (OBMol &mol)

Detailed Description

Handle group contribution algorithms.

This is the base class for calculations that use the JOELib2 contribution algorithm. See the derived OBPSA, OBLogP, OBMR classes for more information on how to use these classes.

Constructor & Destructor Documentation

OBGroupContrib (  ) 

constructor

~OBGroupContrib (  ) 

destructor

Member Function Documentation

bool ParseFile ( const char *  filename  )  [protected]

Parse the data file. (this function is called from the class constructor)

double GroupContributions ( OBMol &  mol  )  [protected]

Predict the logP, MR, TPSA (each class derived from OBGroupContrib loads different parameters in it's contstructor) for molecule mol using the group contributions algorithm from JOELib2.

Parameters:
mol OBMol object for which to predict the logP, MR, TPSA
Returns:
predicted value

The documentation for this class was generated from the following files: