16 extern const std::string
RLABEL;
18 extern const std::string
done;
44 bool setLabel(
Atom *atom,
int label, std::set<int> &labels,
int &maxLabel,
pulls in the core RDKit functionality
The class for representing atoms.
RWMol is a molecule class that is intended to be edited.
std::map< int, Atom * > getRlabels(const RWMol &mol)
Get the RLabels,atom mapping for the current molecule.
std::string labellingToString(Labelling type)
return the user friendly name for the given labelling
bool setLabel(Atom *atom, int label, std::set< int > &labels, int &maxLabel, bool relabel, Labelling type)
Set the rgroup label for the current atom, this also sets the.
void clearInputLabels(Atom *atom)
Remove the user labels from the atom.
bool hasDummy(const RWMol &core)
Returns true if the core has a dummy atom.
const std::string SIDECHAIN_RLABELS
const unsigned int EMPTY_CORE_LABEL