scm_molsg.Atom¶

class scm_molsg.Atom¶

This class stores information about individual atoms, including individual atomic environment hashes.

Attributes

bond_groups	This advanced feature provides a list of bonds.
environment	A human-readable string representing the local environment used to construct the hash.
hash	The hash value for a specific atom, including information about its local environment.
idx	The molsg index for a specific atom (an integer).
neighbors	A list of neighbors, given by the internal molsg atom index.
orig_idx	The index for the atom provided in the input (often the same as the molsg index).
symbol	A string representing the atomic symbol.

Methods