Struct compound_atom

Defined in File compound.hpp

Struct Documentation

struct compound_atom

struct containing information about an atom in a chemical compound. This is a subset of the available information. Contact the author if you need more fields.

Public Functions

inline point get_location() const: Return the location of the atom as a point.

Public Members

std::string id: Identifier for each atom in the chemical component.

atom_type type_symbol: The element type for each atom in the chemical component.

int charge = 0: The formal charge assigned to each atom in the chemical component.

bool aromatic = false: Defines atoms in an aromatic moiety.

bool leaving_atom = false: Flags atoms with “leaving” capability.

stereo_config_type stereo_config = stereo_config_type::N : Defines the stereochemical configuration of the chiral center atom.

float x: The x component of the coordinates for each atom specified as orthogonal angstroms.

float y: The y component of the coordinates for each atom specified as orthogonal angstroms.

float z: The z component of the coordinates for each atom specified as orthogonal angstroms.