ChemTransforms.h File Reference

#include <boost/smart_ptr.hpp>
#include <vector>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Includes a bunch of functionality for handling Atom and Bond queries.
Typedefs
typedef boost::shared_ptr< ROMol >	RDKit::ROMOL_SPTR
Functions
ROMol *	RDKit::deleteSubstructs (const ROMol &mol, const ROMol &query, bool replaceAll=false)
	Returns a copy of an ROMol with the atoms and bonds that match a pattern removed.
std::vector< ROMOL_SPTR >	RDKit::replaceSubstructs (const ROMol &mol, const ROMol &query, const ROMol &replacement, bool replaceAll=false)
	Returns a list of copies of an ROMol with the atoms and bonds that match a pattern replaced with the atoms contained in another molecule.
ROMol *	RDKit::replaceSidechains (const ROMol &mol, const ROMol &coreQuery)
	Returns a copy of an ROMol with the atoms and bonds that don't fall within a substructure match removed.
ROMol *	RDKit::replaceCore (const ROMol &mol, const ROMol &coreQuery, bool replaceDummies=true, bool labelByIndex=false, bool requireDummyMatch=false)
	Returns a copy of an ROMol with the atoms and bonds that do fall within a substructure match removed.
ROMol *	RDKit::MurckoDecompose (const ROMol &mol)