SubstanceGroup.h File Reference

Defines the SubstanceGroup class. More...

#include <RDGeneral/export.h>
#include <utility>
#include <unordered_map>
#include <Geometry/point.h>
#include <RDGeneral/types.h>
#include <RDGeneral/RDProps.h>
#include <boost/smart_ptr.hpp>

Go to the source code of this file.

Classes
class	RDKit::SubstanceGroupException
	used to indicate errors from incorrect sgroup access More...
class	RDKit::SubstanceGroup
	The class for representing SubstanceGroups. More...
struct	RDKit::SubstanceGroup::AttachPoint
struct	RDKit::SubstanceGroup::CState

Namespaces
namespace	RDKit
	Std stuff.
namespace	RDKit::SubstanceGroupChecks

Functions
RDKIT_GRAPHMOL_EXPORT bool	RDKit::SubstanceGroupChecks::isValidType (const std::string &type)
RDKIT_GRAPHMOL_EXPORT bool	RDKit::SubstanceGroupChecks::isValidSubType (const std::string &type)
RDKIT_GRAPHMOL_EXPORT bool	RDKit::SubstanceGroupChecks::isValidConnectType (const std::string &type)
RDKIT_GRAPHMOL_EXPORT bool	RDKit::SubstanceGroupChecks::isValidClass (const std::string &sgroupClass)
RDKIT_GRAPHMOL_EXPORT bool	RDKit::SubstanceGroupChecks::isSubstanceGroupIdFree (const ROMol &mol, unsigned int id)
RDKIT_GRAPHMOL_EXPORT std::ostream &	operator<< (std::ostream &target, const RDKit::SubstanceGroup &sg)
	allows SubstanceGroup objects to be dumped to streams
SubstanceGroups and molecules
RDKIT_GRAPHMOL_EXPORT std::vector< SubstanceGroup > &	RDKit::getSubstanceGroups (ROMol &mol)
RDKIT_GRAPHMOL_EXPORT const std::vector< SubstanceGroup > &	RDKit::getSubstanceGroups (const ROMol &mol)
RDKIT_GRAPHMOL_EXPORT unsigned int	RDKit::addSubstanceGroup (ROMol &mol, SubstanceGroup sgroup)
RDKIT_GRAPHMOL_EXPORT void	RDKit::removeSubstanceGroupsReferencingAtom (RWMol &mol, unsigned int idx)
	Removes SubstanceGroups which reference a particular atom index.
RDKIT_GRAPHMOL_EXPORT void	RDKit::removeSubstanceGroupsReferencingBond (RWMol &mol, unsigned int idx)
	Removes SubstanceGroups which reference a particular bond index.

Variables
const std::vector< std::string >	RDKit::SubstanceGroupChecks::sGroupTypes
const std::vector< std::string >	RDKit::SubstanceGroupChecks::sGroupSubtypes = {"ALT", "RAN", "BLO"}
const std::vector< std::string >	RDKit::SubstanceGroupChecks::sGroupConnectTypes = {"HH", "HT", "EU"}
const std::vector< std::string >	RDKit::SubstanceGroupChecks::sGroupClasses

Detailed Description

Defines the SubstanceGroup class.

Definition in file SubstanceGroup.h.

Function Documentation

operator<<()

RDKIT_GRAPHMOL_EXPORT std::ostream & operator<<	(	std::ostream &	target,
		const RDKit::SubstanceGroup &	sg )

allows SubstanceGroup objects to be dumped to streams

References RDKIT_GRAPHMOL_EXPORT.