Contents

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

Concat Mol2

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

Create CASTEP Input

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

Create GAUSSIAN Input

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

Find Binding Conformation

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

GOLD-multi

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

Hydrogen bond propensity

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

MOF subset 2017 Chem Mater publication

Two scripts that were supplementary information in the publication "Development of a Cambridge Structural Database Subset: A Collection of Metal–Organic Frameworks for Past, Present, and Future" DOI: https://doi.org/10.1021/acs.chemmater.7b00441

Multi-component hydrogen bond propensity

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

Packing similarity dendrogram

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

Particle Rugosity

Calculates the simulated BFDH particle rugosity weighted by facet area.

Tips

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

Searching tips

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"