CurlySMILES class Notation: method atoms_nbors_compnt

Method atoms_nbors_compnt belongs to class Notation, the core class for managing a CurlySMILES notation.

Module: csm_notation.py
Method: atoms_nbors_compnt(iCompnt)
Argument: iCompnt (index of component);
type: integer;
values: 1, 2,..., or nCompnt
Return: lstNbors, a list with the count of neighbor atoms that an atom has in the hydrogen-suppressed molecular graph. The counts are listed in the order in which the atoms, for which the neighbors are counted, occur in the component notation.
Hint: The count of adjacent hydrogen atoms is obtained with method atoms_hcount_compnt.
Example: For the one-component CurlySMILES notation

___ sNotation = 'CC(C)CO[SiH]{-X}C'

the call

___ lstNbors = oNotation.atoms_nbors_compnt(1)

makes the assignment

___ lstNbors = [1,3,1,2,2,2,1]

Notice that this notation encodes a fragment, in which the silicon atom has an “open bond” to a halogen atom that belongs to the fragment environment. The halogen atom is not considered part of the molecular fragment and therefore not counted.

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