High-throughput Computational Workflow for Ligand Discovery in Catalysis with the CSD

Supplementary information for the publication High-throughput Computational Workflow for Ligand Discovery in Catalysis with the CSD.

This repository contains all datasets, python code and associated custom software versions used in the publication.

Datasets.zip contains all the datasets presented.

Code_and_Examples.zip contains the code used in the semi-automated workflow along with additional scripts for data analysis and extraction. All scripts have example datasets. It also contains example output files such as generates .dict files and example molSimplify input files.

molSimplify_CatSD.zip contains the customised version of molSimplify used in the work. 

cclib-1.7.1_custom.zip contains the customised version of cclib used in the work with additional functionality for electronic property extraction from ORCA.