Closed hhaensel closed 3 years ago
It would be a great thing to also cover reactions in your package.
I've written a very simple parser to decompose a V2000 reaction file into its reactands and products for the beginning
function parserxn(rxn::AbstractString) parts = split(rxn, r"\$MOL\r?\n") (ne, np) = parse.(Int, split(split(first(parts), r"\r?\n")[end-1])) ee = parts[2:1 + ne] pp = parts[(2 + ne):(1 + ne + np)] ee, pp end
For a correct implementation, one would need, of course, to define a reaction type and also cover the V3000 format.
was meant to go into the MolecularGraph.jl. Sorry!
It would be a great thing to also cover reactions in your package.
I've written a very simple parser to decompose a V2000 reaction file into its reactands and products for the beginning
For a correct implementation, one would need, of course, to define a reaction type and also cover the V3000 format.