CurlySMILES software, including a parser for CurlySMILES notations,
has been written in Python. A code snippet
(given in PDF file and as executable
module code_snippet.py within the
software package)
demonstrates its integration into applications.
The CurlySMILES software is based on the object-oriented programming (OOP)
approach. Currently implemented classes and corresponding modules are as follows:
-
Notation
in module csm_notation.py as core class to manage, parse
and apply CurlySMILES notations
-
AnnotatedSmiles
in module csm_annsmi.py to manage and parse SMILES notations
and their annotations
-
CurlyAnnotation
in module csm_curlyann.py to manage and parse
annotation content of enclosed by curly braces
-
AtomicData
in module csm_atoms.py to identify atomic symbols
and derive relevant atomic data
-
MolecularFormula
in module csm_molform.py to manage, parse and
build molecular formulae in linear notation format (including formal charge
notation and isotopically labelled atomic symbols)
-
StoichFormNotation
in module csm_sfn.py to manage and parse
stoichiometric formula notations (SFNs) used for materials with lattice
structure, composites and solid surface notations
-
AliasNotations
in module csm_aliases.py to verify and resolve
aliases used as customized short-cuts for frequently used CurlySMILES notations
-
DataFace
in module csm_dataface.py to access any data required
during parsing, interpretation or transformation of CurlySMILES notations
(to be used as singleton)
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