Here is a script to be used to run multiple Hydrogen Bond Propensity calculations on a single API with multiple potential coformers. 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 -c coformer_library". For example, this will perform multiple HBP calculations for paracetamol (CSD Refcode HXACAN) and all potential coformers that are contained within a folder called "coformer_library". These coformers should be a set of .mol2 files. If no library is specified then the Mercury coformer library will be used as by default. 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 mchbp_report_template.docx  and mcpair_output_template.docx to run. These template files contain formatting for the reports produced by this script.

The mchbp_report_template.docx required for the script.

The mcpair_output_template.docx required for the script.

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