This folder contains scripts submitted by users or CCDC scientists for anyone to use freely.

• Writes a .docx report of a hydrogen bond propensity calculation for any given .mol2/refcode.

• Performs a multi-component HBP calculation for a given library of co-formers.

• Construct a dendrogram for an input set of structures based on packing-similarity analysis.

• Use the CSD Docking API and the multiprocessing module to parallelize GOLD docking.

• Generates idealized conformers for ligands and evaluates their RMSD to the conformation in the PDB.

• Concatenates mol2 files present in working directory to a single .mol2 file.

• Creates input files (.cell and .param) files for a given compound through Mercury.

• Create GAUSSIAN input file (.gjf) for a given CSD refcode or .mol2 file.

• Calculates the simulated BFDH particle rugosity weighted by facet area.

A section for top tips in using the repository and GitHub.

The search bar in GitHub allows you to search for keywords mentioned in any file throughout the repository (in the main branch).

It is also possible to filter which file type you are interested in.

For example: "hydrogen bond"