22 namespace CIPLabeler {
32 d_current = d_mol[*d_pos];
46 T d_current =
nullptr;
52 : d_mol{mol}, d_istart{std::move(itr.first)},
53 d_iend{std::move(itr.second)} {}
96 std::unique_ptr<RWMol> dp_kekulized_mol =
nullptr;
98 std::vector<boost::rational<int>> d_atomnums;
pulls in the core RDKit functionality
The class for representing atoms.
class for representing a bond
bool operator!=(const CIPMolIter &it) const
CIPMolIter & operator++()
CIPMolIter(ROMol &mol, U pos)
CIPMolSpan(ROMol &mol, std::pair< U, U > &&itr)
int getBondOrder(Bond *bond) const
Bond * getBond(int idx) const
CIPMolSpan< Atom *, ROMol::ADJ_ITER > getNeighbors(Atom *atom) const
CXXAtomIterator< MolGraph, Atom * > atoms() const
CIPMolSpan< Bond *, ROMol::OEDGE_ITER > getBonds(Atom *atom) const
bool isInRing(Bond *bond) const
Atom * getAtom(int idx) const
unsigned getNumBonds() const
unsigned getNumAtoms() const
boost::rational< int > getFractionalAtomicNum(Atom *atom) const