Move files to new locations and update descriptions so they're easier to read.

Author: CRingroseCCDC

scripts/ReadMe.md

@@ -3,84 +3,52 @@
 
 This folder contains scripts submitted by users or CCDC scientists for anyone to use freely.
 
-## Concat Mol2
+## Assorted Utilities
 
-- Concatenates mol2 files present in working directory to a single `.mol2` file.
+Various scripts with no specific licence requirements that may be useful for a variety of purposes.
 
-## Conformer demo
+| Script | Description |
+|--------|-------------|
+| Concat Mol2 | Concatenates mol2 files present in working directory to a single `.mol2` file. |
 
-- A short script to generate conformers with some rudimentary analysis for a single molecule.
+## Core
 
-## Conformer Filter Density
+| Script | Description |
+|--------|-------------|
+| Conformer demo | A short script to generate conformers with some rudimentary analysis for a single molecule. |
+| Conformer Filter Density | A script to filter conformers based on a variety of torsion metrics. |
+| 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. |
+| Filter poses | A script to filter docking poses based on torsion statistics |
+| 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> |
+| Refcodes With Properties | A script for generating refcode lists with specific properties from an easy-to-read control file. |
+| Show semiconductor properties | Displays semiconductor properties for the structure currently loaded in Mercury. |
+| Void Search | A script to search on pre-calculated Void properties. |
 
-- A script to filter conformers based on a variety of torsion metrics.
+## Discovery
 
-## Create CASTEP Input
+| Script | Description |
+|--------|-------------|
+| 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. |
 
-- Creates input files (`.cell` and `.param`) files for a given compound through Mercury.
+## Materials
 
-## Create GAUSSIAN Input
+| Script | Description |
+|--------|-------------|
+| 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. |
 
-- Create GAUSSIAN input file (`.gjf`) for a given CSD refcode or `.mol2` file.
+## Particle
 
-## Filter poses
+| Script | Description |
+|--------|-------------|
+| Hydrogen bond propensity | Writes a `.docx report` of a hydrogen bond propensity calculation for any given `.mol2`/refcode. |
+| November 2023 morphology webinar | A collection of scripts from the November 2023 CCDC Webinar on crystal morphologies. |
+| Particle Rugosity | Calculates the simulated BFDH particle rugosity weighted by facet area. |
+| Surface Charge | Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury. |
 
-- A script to filter docking poses based on torsion statistics
-
-## 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.
-
-## November 2023 morphology webinar
-
-- A collection of scripts from the November 2023 CCDC Webinar on crystal morphologies.
-
-## 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.
-
-## Refcodes With Properties
-
-- A script for generating refcode lists with specific properties from an easy-to-read control file.
-
-## Show semiconductor properties
-
-- Displays semiconductor properties for the structure currently loaded in Mercury.
-
-## Surface Charge
-
-- Calculates the surface charge for a given structure and surface terminations. Runs both from CMD and Mercury.
-
-## Void Search
-
-- A script to search on pre-calculated Void properties.
-
-## Tips
-
-A section for top tips in using the repository and GitHub.
-
-### Searching tips
+## Searching tips
 
 The search bar in GitHub allows you to search for keywords mentioned in any file throughout the repository (in the main branch).