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mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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Parse % symbols for ring closures in SMILES #56

Closed mojaie closed 3 years ago

mojaie commented 3 years ago 
using MolecularGraph
C60 = smilestomol("c12c3c4c5c1c6c7c8c2c9c1c3c2c3c4c4c%10
c5c5c6c6c7c7c%11c8c9c8c9c1c2c1c2c3c4c3c4c%10
c5c5c6c6c7c7c%11c8c8c9c1c1c2c3c2c4c5c6c3c7c8c1c23")
ERROR: AssertionError: unexpected token: % at 35
Stacktrace:
 [1] chain!(state::MolecularGraph.SmartsParserState{SmilesAtom, SmilesBond})
   @ MolecularGraph ~/Repository/MolecularGraph.jl/src/smarts/molecule.jl:148
 [2] group!(state::MolecularGraph.SmartsParserState{SmilesAtom, SmilesBond}, bond::Nothing)
   @ MolecularGraph ~/Repository/MolecularGraph.jl/src/smarts/molecule.jl:97
 [3] fragment!(state::MolecularGraph.SmartsParserState{SmilesAtom, SmilesBond})
   @ MolecularGraph ~/Repository/MolecularGraph.jl/src/smarts/molecule.jl:45
 [4] parse(#unused#::Type{GraphMol{SmilesAtom, SmilesBond}}, str::String)
   @ MolecularGraph ~/Repository/MolecularGraph.jl/src/smarts/base.jl:41
 [5] smilestomol(smiles::String)
   @ MolecularGraph ~/Repository/MolecularGraph.jl/src/smarts/base.jl:64
 [6] top-level scope
   @ REPL[2]:1