very minor suggestion

[Nick-Mul]

Very minor suggestion but it seems tricky to add hydrogens with any Julia package. A work around is obviously to use obabel but I was wondering if you could envisage some functionality here? For example https://github.com/jensengroup/propka/tree/master/propka hydrogens.py ?

[lmiq]

I don't think implementing that from scratch is worth the trouble. But maybe a simple interface to Obabel is easy. Can you give me an example on how to do it with that?

[lmiq]

In any case, I have added a add_hydrogens! function that calls obabel externally, to add hydrogens to a PDB file (in version 1.3.0):

https://m3g.github.io/PDBTools.jl/dev/tools/

[Nick-Mul]

Oh great :)