13 #include "../RDKitBase.h"
20 boost::shared_ptr<RWMol>
core;
25 if (onlyMatchAtRGroups) {
32 for (
const auto atom :
core->atoms()) {
33 if (atom->hasProp(
RLABEL)) {
RWMol is a molecule class that is intended to be edited.
RCore is the core common to a series of molecules.
void findIndicesWithRLabel()
boost::shared_ptr< RWMol > core
boost::shared_ptr< RWMol > labelledCore
RCore(const RWMol &c, bool onlyMatchAtRGroups=false)
std::set< int > core_atoms_with_user_labels