Notation is the
core class for managing
a CurlySMILES notation in a
Python program.
It has been implemented in module file
notation.py.
This class contains methods that convert a
user-given notation into a work notation, parse the work notation,
and provide access to the evaluated data and parameters derived from
the CurlySMILES-encoded material or molecular structure.
Assuming that modules csm_notation and
csm_dataface have been imported and the variable
sNotation has been assigned
with a string containing a CurlySMILES notation,
then a Notation object is created as follows:
___
oDataFace = csm_dataface.Dataface()
___
oNotation = csm_notation.Notation(oDataFace)
___
oNotation.parse(sNotation)
The object oDataFace needs to be created only once
and can be used as a singleton while generating further
Notation object. Once method
parse has been called,
other methods can access atom, molecule, and notation data.
Atom list methods apply to CurlySMILES components
encoded as SMILES or annotated SMILES. They return a list containing an attribute value
for each atom node in the encoded molecular graph. These values occur in the returned list
in the same as order as the associated atomic symbols occur in the component notation.
Component methods return component-related data of various types.
The following table includes links to the detailed description and
examples of usage for individual methods of
class Notation:
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