The Gnome Chemistry Utils 0.13.3
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#include <gcu/atom.h>
Public Attributes | |
std::map< Atom *, int > | mol1 |
std::map< Atom *, int > | mol2 |
std::vector< AtomPair > | atoms |
This class is used when comparing molecules to store lists of corresponding atoms.
Definition at line 329 of file gcu/atom.h.
std::vector<AtomPair> gcu::AtomMatchState::atoms |
The array of matched atoms.
Definition at line 346 of file gcu/atom.h.
std::map<Atom*, int> gcu::AtomMatchState::mol1 |
This map gives the index of atoms from the first molecule in gcu::AtomMatchState::atoms.
Definition at line 336 of file gcu/atom.h.
std::map<Atom*, int> gcu::AtomMatchState::mol2 |
This map gives the index of atoms from the second molecule in gcu::AtomMatchState::atoms.
Definition at line 341 of file gcu/atom.h.