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 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 as core class to manage, parse and apply CurlySMILES notations
  • AnnotatedSmiles in module to manage and parse SMILES notations and their annotations
  • CurlyAnnotation in module to manage and parse annotation content of enclosed by curly braces
  • AtomicData in module to identify atomic symbols and derive relevant atomic data
  • MolecularFormula in module to manage, parse and build molecular formulae in linear notation format (including formal charge notation and isotopically labelled atomic symbols)
  • StoichFormNotation in module to manage and parse stoichiometric formula notations (SFNs) used for materials with lattice structure, composites and solid surface notations
  • AliasNotations in module to verify and resolve aliases used as customized short-cuts for frequently used CurlySMILES notations
  • DataFace in module to access any data required during parsing, interpretation or transformation of CurlySMILES notations (to be used as singleton)

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