CurlySMILES class Notation: method atoms_numb_compnt

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

Module: csm_notation.py
Method: numbof_atoms_compnt(iCompnt)
Argument: iCompnt (index of component);
type: integer;
values: 1, 2,..., or nCompnt
Return: nAtoms, an integer with the number of atoms of the molecule encoded as hydrogen-suppressed molecular graph in CurlySMILES.
Example: For the one-component CurlySMILES notation

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

the call

___ nAtoms = oNotation.numof_atoms_compnt(1)

makes the assignment

___ nAtoms = 7

Notice that neither the Si-adjacent hydrogen atom nor the halogen atom is counted. The former is not part of the hydrogen-supressed molecular graph and the latter belongs to the fragment environment, not to the fragment itself.

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