RDKit
Open-source cheminformatics and machine learning.
RGroupUtils.h File Reference
#include <GraphMol/RDKitBase.h>
#include <map>

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Namespaces

 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 More...
 
std::map< int, Atom * > RDKit::getRlabels (const RWMol &mol)
 Get the RLabels,atom mapping for the current molecule. More...
 
void RDKit::clearInputLabels (Atom *atom)
 Remove the user labels from the atom. More...
 
bool RDKit::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. More...
 
bool RDKit::hasDummy (const RWMol &core)
 Returns true if the core has a dummy atom. More...
 

Variables

const std::string RDKit::RLABEL
 
const std::string RDKit::SIDECHAIN_RLABELS
 
const std::string RDKit::done
 
const unsigned int RDKit::EMPTY_CORE_LABEL = -100000