OpenSMILES.jl

This is a SMILES parser in Julia that aims to follow the OpenSMILES format (to the best of my ability). Theres probably bugs, this isn't inventive its just a parser that turns SMILES into a weighted LightGraphs graph. Contributions welcome!

Notice

Although this package does mostly what it intends too (still missing chiral support, etc), an excellent packageMolecularGraph has been released. It is highly reccommended users contribute to that package instead of this one, unless they specifically want LightGraphs.jl integration.

Examples

Tryptophan

using OpenSMILES, GraphPlot

# Tryptophan
Graph, Data = OpenSMILES.ParseSMILES("C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N")
GraphPlot.gplot( OpenSMILES.WeightedToSimple( Graph ), nodelabel = OpenSMILES.abbreviation.( Data ) )
OpenSMILES.EmpiricalFormula( Data ) # C11H12N2O2

# Bowtie ( not a real molecule :P )
Graph, Data = OpenSMILES.ParseSMILES("C1CC12CC2")
GraphPlot.gplot( OpenSMILES.WeightedToSimple( Graph ), nodelabel = OpenSMILES.abbreviation.( Data ) )
OpenSMILES.EmpiricalFormula( Data ) #C5H8

Cool? Enjoy!