OBChemTsfm Class Reference

SMARTS based structural modification (chemical transformation). More...

#include <openbabel/phmodel.h>

List of all members.

Public Member Functions

OBChemTsfm ()

~OBChemTsfm ()

bool Init (std::string &start, std::string &end)

bool Apply (OBMol &)

Detailed Description

SMARTS based structural modification (chemical transformation).

Transformation of chemical structures can be used for pH value correction (i.e. via OBPhModel and OBMol::CorrectForPH()). The OBChemTsfm class defines SMARTS based TRANSFORM patterns to delete atoms, change atom types, atom formal charges, and bond types.

For storing and converting chemical reaction files, use the OBReaction class.

Constructor & Destructor Documentation

OBChemTsfm ( ) [inline]

~OBChemTsfm ( ) [inline]

Member Function Documentation

bool Init	(	std::string &	start,
		std::string &	end
	)

Initialize this transformation with the supplied SMARTS patterns.

bool Apply ( OBMol & )

Apply this transformation to all matches in the supplied OBMol.

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


Public Member Functions
	OBChemTsfm ()
	~OBChemTsfm ()
bool	Init (std::string &start, std::string &end)
bool	Apply (OBMol &)