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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 Graphs.jl graph. Contributions welcome!
Although this package does mostly what it intends too (still missing chiral support, etc), an excellent package MolecularGraph has been released. It is highly reccommended users contribute to that package instead of this one, unless they specifically want LightGraphs.jl(or Graphs.jl) integration.
using OpenSMILES, GraphPlot
# Tryptophan
Graph, Data = OpenSMILES.ParseSMILES("C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N")
GraphPlot.gplot( Graph, nodelabel = OpenSMILES.abbreviation.( Data ) )
OpenSMILES.EmpiricalFormula( Data ) # C11H12N2O2
# Bowtie ( not a real molecule :P )
Graph, Data = OpenSMILES.ParseSMILES("C1CC12CC2")
GraphPlot.gplot( Graph, nodelabel = OpenSMILES.abbreviation.( Data ) )
OpenSMILES.EmpiricalFormula( Data ) #C5H8
Cool? Enjoy!