BioJulia/BioStructures.jl

convert pdb to mol

Nick-Mul opened this issue · 2 comments

Not an issue, the package looks great but I was looking to feed a ligand into the MolecularGraph.jl package and I was wondering if you had a suggestion of how to convert a ligand.pbd into a mol/sdf in Julia?

It can't be done with BioStructures.jl but it looks like MOL2 and SDF are supported file formats in Chemfiles.jl, so you could try that.

Thanks Joe.