groupcontrib.h File Reference

Handle group contribution algorithms. More...

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

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Namespaces

namespace  OpenBabel

Classes

class  OBGroupContrib
 Handle group contribution algorithms. More...
class  OBLogP
 calculate the LogP (octanol/water partition coefficient). More...
class  OBPSA
 calculate the TPSA (topological polar surface area). More...
class  OBMR
 calculate the MR (molar refractivity). More...

Detailed Description

Handle group contribution algorithms.