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.

The Hydrogen Bond Donor/Acceptor Plugin calculates the hydrogen bond donor and acceptor properties of the atoms in the molecule. Atomic data and overall hydrogen bond donor and acceptor multiplicity are displayed for the corresponding atoms of the input molecule.

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