I’m glad to inform the publication of the article describing the current features of PDBTools.jl :
PDBTools.jl: A Lightweight and High-Performance Julia Package for Molecular Structure File Handling and Analysis
https://pubs.acs.org/doi/10.1021/acs.jcim.6c00847
This package has been an instrumental tool in our lab and we hope it will be useful to many others. We are proud of having state of the art implementations of some common and not so common analysis of molecular structures, with comparable or better performance.
Here a comparison of the performance for the computation of A) solvent accessible surface area, B) hydrogen-bond analysis, and C) contact maps. The speed and scaling become important in many of analysis we do nowadays in MD simulations or very large systems.
I deeply acknowledge all the Julia community for the continuous help here and dedication in package development.