24 std::vector<ROMOL_SPTR>
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;
41 const std::vector<int> &rlabel_attachments);
48 void computeIsHydrogen();
50 bool isMolHydrogen(
const ROMol &mol)
const;
54 std::string getSmiles()
const;
pulls in the core RDKit functionality
#define RDKIT_RGROUPDECOMPOSITION_EXPORT
boost::shared_ptr< ROMol > ROMOL_SPTR
boost::shared_ptr< RWMol > RWMOL_SPTR
A single rgroup attached to a given core.
std::set< int > attachments
std::vector< int > fingerprintOnBits
void add(const ROMOL_SPTR &newMol, const std::vector< int > &rlabel_attachments)
std::map< int, int > getNumBondsToRlabels() const
std::string toString() const
std::vector< std::string > smilesVect
std::vector< ROMOL_SPTR > mols
std::unique_ptr< ExplicitBitVect > fingerprint