RGroupUtils.h File Reference

#include <GraphMol/RDKitBase.h>
#include <GraphMol/ChemTransforms/MolFragmenter.h>
#include "RGroupDecomp.h"
#include <map>

Go to the source code of this file.

Namespaces
namespace	RDKit
	Std stuff.

Enumerations
enum class	RDKit::Labelling {   RDKit::RGROUP_LABELS , RDKit::ISOTOPE_LABELS , RDKit::ATOMMAP_LABELS , RDKit::INDEX_LABELS ,   RDKit::DUMMY_LABELS , RDKit::INTERNAL_LABELS }

Functions
std::string	RDKit::labellingToString (Labelling type)
	return the user friendly name for the given labelling
std::map< int, Atom * >	RDKit::getRlabels (const RWMol &mol)
	Get the RLabels,atom mapping for the current molecule.
void	RDKit::clearInputLabels (Atom *atom)
	Remove the user labels from the atom.
bool	RDKit::setLabel (Atom *atom, int label, std::set< int > &labels, int &maxLabel, bool relabel, Labelling type)
bool	RDKit::hasDummy (const RWMol &core)
	Returns true if the core has a dummy atom.
bool	RDKit::isAtomWithMultipleNeighborsOrNotDummyRGroupAttachment (const Atom &atom)
bool	RDKit::isUserRLabel (const Atom &atom)
	Return true if the atom has a user-defined R group label.
bool	RDKit::isDummyRGroupAttachment (const Atom &atom)
bool	RDKit::isAnyAtomWithMultipleNeighborsOrNotUserRLabel (const Atom &atom)
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string	RDKit::toJSON (const RGroupRow &rgr, const std::string &prefix="")
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string	RDKit::toJSON (const RGroupRows &rgr, const std::string &prefix="")
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string	RDKit::toJSON (const RGroupColumn &rgr, const std::string &prefix="")
RDKIT_RGROUPDECOMPOSITION_EXPORT std::string	RDKit::toJSON (const RGroupColumns &rgr, const std::string &prefix="")
RDKIT_RGROUPDECOMPOSITION_EXPORT void	RDKit::relabelMappedDummies (ROMol &mol, unsigned int inputLabels=AtomMap|Isotope|MDLRGroup, unsigned int outputLabels=MDLRGroup)

Variables
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::RLABEL
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::RLABEL_TYPE
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::RLABEL_CORE_INDEX
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::SIDECHAIN_RLABELS
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::done
RDKIT_RGROUPDECOMPOSITION_EXPORT const std::string	RDKit::UNLABELED_CORE_ATTACHMENT
const unsigned int	RDKit::EMPTY_CORE_LABEL = -100000