13#include "../RDKitBase.h"
24 std::vector<boost::shared_ptr<ROMol>>
mols;
29 std::unique_ptr<ExplicitBitVect>
32 bool is_hydrogen =
false;
33 bool single_fragment =
true;
34 bool is_linker =
false;
35 bool labelled =
false;
40 void add(boost::shared_ptr<ROMol> newMol,
41 const std::vector<int> &rlabel_attachments);
48 void computeIsHydrogen();
50 bool isMolHydrogen(
ROMol &mol);
54 std::string getSmiles()
const;
#define RDKIT_RGROUPDECOMPOSITION_EXPORT
A single rgroup attached to a given core.
boost::shared_ptr< RWMol > combinedMol
std::vector< boost::shared_ptr< ROMol > > mols
std::set< int > attachments
std::vector< int > fingerprintOnBits
std::map< int, int > getNumBondsToRlabels() const
std::string toString() const
std::vector< std::string > smilesVect
void add(boost::shared_ptr< ROMol > newMol, const std::vector< int > &rlabel_attachments)
std::unique_ptr< ExplicitBitVect > fingerprint