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