CurlySMILES class Notation: method atf0_compnt

Method atf0_compnt belongs to class Notation, the core class for managing a CurlySMILES notation.

Module: csm_notation.py
Method: atf0_compnt(iCompnt)
Argument: iCompnt (index of component);
type: integer;
values: 1, 2,..., or nCompnt
Return: lstAtf0, a list of strings with CurlySMILES notations of level-0 atom fragments (atf0). An atf0 consists of a central atom, adjacent hydrogen atoms, and open bonds to neighbor atoms. The atf0 strings occur in lstAtf0 in the same order in which the corresponding atomic symbols occur (from left to right) in the component notation.
Example: For the one-component CurlySMILES notation

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

the call

___ lstAtf0 = oNotation.atoms_aromat_compnt(1)

makes the assignment

___ lstAtf0 = [ 'C{-}', 'C{-}{-}{-}', 'C{-}', 'C{-}{-}', \
_______________ 'O{-}{-}', '[SiH]{-}{-}{-}', 'C{-}' ]

Please, email comments and suggestions to axeleratio@yahoo.com
Custom Search