Popularity
26 Stars
Updated Last
4 Months Ago
Started In
September 2019

OpenSMILES.jl

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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!

Notice

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.

Examples

Tryptophan

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

Tryptophan

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

Bowtie

Cool? Enjoy!

Used By Packages

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