CurlySMILES is a chemical language for the specification
of chemical materials
Applications include the documentation
of chemical properties and material data.
The CurlySMILES Project defines rules and formats of this
allowing users to write (type) CurlySMILES notations
to annotate their electronic chemical notebooks and bibliographies.
Likewise, CurlySMILES is a chemical query language
for searching information associated with molecular fragments (substructure),
as well as
complex molecular architectures
Sets of CurlySMILES notations serve as efficient librariers for chemical
and materials property estimation, modeling and design in nanoscience.
The occurrence of the acronym SMILES
ystem) in the abbreviation CurlySMILES is not accidental:
CurlySMILES combines grammar und rules of the
with curly code, i.e. code enclosed in curly braces. A CurlySMILES notation
is either an extension of a notation, which is based on the original SMILES
language, or a CurlySMILES-specific encoding.
CurlySMILES notations are efficient for
machine processing, but also provide an excellent interface for
anybody proficient with material formulae and molecular structures.
Whereas SMILES has been aimed for molecules (neutral and ionic)
with covalent bonds, CurlySMILES additionally addresses encoding
of non-covalent bonds (hydrogen-bonding, intra- and intermolecular
interactions, coordination componds), multisubstituted core structures
and macromolecules with repetitive motifs, and molecules in contact
with a surface.
CurlySMILES accomodates a special format for non-molecular materials:
stoichiometric formula notation (SFN)
have been provided for various molecular structures, materials and