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