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mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics
MIT License
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coordgen does not work with Julia 1.9 #93

Closed mojaie closed 1 year ago

mojaie commented 1 year ago

Julia 1.8.5

julia> using MolecularGraph
[ Info: Precompiling MolecularGraph [6c89ec66-9cd8-5372-9f91-fabc50dd27fd]

julia> mol = smilestomol("CCC")
{3, 2} simple molecular graph SMILESMolGraph

julia> coordgen(
               mol.graph, atom_symbol(mol), bond_order(mol),
               get_prop(mol, :stereocenter), get_prop(mol, :stereobond)
           )
([-85.0 6.260000228881836; -41.61000061035156 31.100000381469727; 1.600000023841858 5.940000057220459], [:none, :none])

Julia 1.9.0

julia> using MolecularGraph
[ Info: Precompiling MolecularGraph [6c89ec66-9cd8-5372-9f91-fabc50dd27fd]

julia> mol = smilestomol("CCC")
{3, 2} simple molecular graph SMILESMolGraph

julia> coordgen(
               mol.graph, atom_symbol(mol), bond_order(mol),
               get_prop(mol, :stereocenter), get_prop(mol, :stereobond)
           )
([0.0 0.0; 0.0 0.0; 0.0 0.0], [:none, :none])
mojaie commented 1 year ago

Fixed in coordgenlibs_jll v3.0.2. Run ] update coordgenlibs_jll to apply this change.