![]() |
RDKit
Open-source cheminformatics and machine learning.
|
RCore is the core common to a series of molecules. More...
#include <RGroupCore.h>
Public Member Functions | |
RCore () | |
RCore (const RWMol &c, bool onlyMatchAtRGroups=false) | |
void | findIndicesWithRLabel () |
Public Attributes | |
boost::shared_ptr< RWMol > | core |
boost::shared_ptr< RWMol > | labelledCore |
std::set< int > | core_atoms_with_user_labels |
RCore is the core common to a series of molecules.
Definition at line 19 of file RGroupCore.h.
|
inline |
Definition at line 23 of file RGroupCore.h.
|
inline |
Definition at line 24 of file RGroupCore.h.
References findIndicesWithRLabel().
|
inline |
Definition at line 29 of file RGroupCore.h.
References core, core_atoms_with_user_labels, and RDKit::RLABEL.
Referenced by RCore().
boost::shared_ptr<RWMol> RDKit::RCore::core |
Definition at line 20 of file RGroupCore.h.
Referenced by findIndicesWithRLabel().
std::set<int> RDKit::RCore::core_atoms_with_user_labels |
Definition at line 22 of file RGroupCore.h.
Referenced by findIndicesWithRLabel().
boost::shared_ptr<RWMol> RDKit::RCore::labelledCore |
Definition at line 21 of file RGroupCore.h.