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Multi-Component Hydrogen Bond Propensity

Summary

Performs a multi-component Hydrogen bond propensity calculation for a given library of co-formers

Example

Individual reports are generated for each coformer stored in indvidual folders. A summary multicomponent report with rankings is also generated.

Individual reports include:

  • Predicted intermolecular hydrogen bond propensities
  • Hydrogen bond coordination likelihood

Summary report includes:

  • Chemical Diagram
  • Table of ranked components
  • Multi-component hydrogen-bond propensity chart

Requirements

  • docxtpl
  • multi_component_hydrogen_bond_propensity_report.docx
  • multi_component_pair_hbp_report.docx

Licensing Requirements

  • CSD-Materials

Instructions on running

python multi_component_hydrogen_bond_propensity_report.py HXACAN28
positional arguments:
  input_structure       Refcode or mol2 file of the component to be screened

optional arguments:
  -h, --help            show this help message and exit
  -d DIRECTORY, --directory DIRECTORY
                        the working directory for the calculation
  -c COFORMER_LIBRARY, --coformer_library COFORMER_LIBRARY
                        the directory of the desired coformer library
  -f FAILURE_DIRECTORY, --failure_directory FAILURE_DIRECTORY
                        The location where the failures file should be generated
  --force_run_disordered
                        Forces running the script on disordered entries. (NOT RECOMMENDED)

The default coformer library is the one supplied with your Mercury install

  • for 2023.1 or later, in <CSD Install Location>\ccdc-software\mercury\molecular_libraries\ccdc_coformers
  • for 2022.3 or earlier, in <CSD Install Location>\Mercury\molecular_libraries\ccdc_coformers

Ensure the input structure and coformers have the correct bond typing and any charges before running the script

If the calculation fails for any API-coformer combinations, they will be recorded with N/A in the summary report table

Author

Andrew Maloney (CCDC) 2017

For feedback or to report any issues please contact support@ccdc.cam.ac.uk