OpenBabel::OBMR

OBMR Class Reference

calculate the MR (molar refractivity). More...

#include <openbabel/groupcontrib.h>

Inheritance diagram for OBMR:

Inheritance graph
[legend]
List of all members.

Public Member Functions

 OBMR ()
 ~OBMR ()
double Predict (OBMol &mol)

Protected Member Functions

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

Detailed Description

calculate the MR (molar refractivity).

This class uses the JOELib2 group contribution algorithm to calculate the MR (Molar Refractivity) of a molecule.

example: 

      #include <openbabel/groupcontrib.h>
      #include <openbabel/mol.h>

      OBMol mol;
      OBLogP mr;
      
      cout << "MR = " << mr.Predict(mol) << endl;

Constructor & Destructor Documentation

OBMR (  ) 

constructor

~OBMR (  ) 

destructor

Member Function Documentation

double Predict ( OBMol &  mol  ) 

Predict the MR (Molar Refractivity) for molecule mol using the group contributions algorithm from JOELib2.

Parameters:
mol OBMol object for which to predict the MR
Returns:
predicted MR

bool ParseFile ( const char *  filename  )  [protected, inherited]

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

double GroupContributions ( OBMol &  mol  )  [protected, inherited]

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: