Correction to: J Cheminform (2019) 11:48 https://doi.org/10.1186/s13321-019-0369-0

It was highlighted that the original article [1] was missing Additional files 2 and 3.

This Correction article includes the missing Additional files 2 and 3:

  • Supporting Information.docx

    • Details as to simulations

  • Utilities.zip

    • Python scripts for running analysis