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. C...

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Bibliographic Details
Main Authors: Short, Marc A. S., Tovee, Clare A., Willans, Charlotte E., Nguyen, Bao N.
Format: Article in Journal/Newspaper
Language:English
Published: 2023
Subjects:
Catalyst Design
High-throughput calculation
Copper catalysis
Cambridge Structural Database
Semi-automated workflow
Orca
Online Access:https://zenodo.org/record/7390425
https://doi.org/10.5281/zenodo.7390425
Description
Summary: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.

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