Thursday, February 3, 2011

An abbreviation in cheminformatics: CurlySMILES for curly-braces enhanced smart material input line entry specification

CurlySMILES stands for curly-braces enhanced smart material input line entry specification. This is a chemical language for interlinked, coordinated, assembled and adsorbed molecules in supramolecular structures and diverse nano-scale environments [1-3].

CurlySMILES modifies and extends the well-known chemical line notation system SMILES (notice that the occurrence of the acronym SMILES within the word CurlySMILES is not accidental) and accommodates its own format for non-molecular materials that are commonly denoted by composition of atoms or structural parts rather than complete atom connectivity. Connectivities to extra-molecular entities such as a nanoparticle surface are achieved via annotations, enclosed in curly braces and inserted into a SMILES notation.

Keywords: molecular graphs, supramolecular connectivity, supramolecular data exchange, complex structures, nanostructures, chemical materials encoding

[1] Axel Drefahl: CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures. Journal of Cheminformatics 2011, 3:1.
DOI: 10.1186/1758-2946-3-1.
[2] Axel Drefahl: The CurlySMILES Project [].
[3] Axel Drefahl: CurlySMILES, a chemical language [].

No comments:

Post a Comment