CurlySMILES in Python

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)