Here is a script to be used to run a Hydrogen Bond Propensity calculation on a single structure. It is capable of being run on a database entry or a structural file such as a .cif or a .mol2

Run it from the command line like so: "python HXACAN". For example, this will perform a HBP calculation for paracetamol (CSD Refcode HXACAN). Run it from the command line with the '-h' flag to show all options.

This script will produce a .docx format report, and requires the download of the hbp_report_template.docx to run. This template file contains formatting for the report.

This is the corresponding template file for use with the script.

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