OpenBabel::OBPSA

OBPSA Class Reference

calculate the TPSA (topological polar surface area). More...

#include <openbabel/groupcontrib.h>

Inheritance diagram for OBPSA:

Inheritance graph
[legend]
List of all members.

Public Member Functions

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

Protected Member Functions

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

Detailed Description

calculate the TPSA (topological polar surface area).

This class uses the JOELib2 group contribution algorithm to calculate the TPSA (Topological Polar Surface Area) of a molecule.

example: 

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

      OBMol mol;
      OBLogP psa;
      
      cout << "TPSA = " << psa.Predict(mol) << endl;

Constructor & Destructor Documentation

OBPSA (  ) 

constructor

~OBPSA (  ) 

destructor

Member Function Documentation

double Predict ( OBMol &  mol  ) 

Predict the TPSA (Topological Polar Surface Area) for molecule mol using the group contributions algorithm from JOELib2.

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

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: