OBGroupContrib Class Reference
Handle group contribution algorithms. More...
#include <openbabel/groupcontrib.h>
Inheritance diagram for OBGroupContrib:
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:
