Dataset for "Rapid generation of transition-state conformer ensembles via constrained distance geometry"

Dataset for "Rapid generation of transition-state conformer ensembles via constrained distance geometry" Stefan P. Schmid, Henrik Seng, Thibault Kläy, Kjell Jorner 2026-01-25, Zürich Content of this entry This entry contains the dataset and scripts for reproduction of the results of the paper Rapid generation of transition-state conformer ensembles via constrained distance geometry. The content is divided into multiple folders:- `data` contains all the data generated for the manuscript. A README is provided in this folder for further explanation.- `scripts/conformer_generation` contains all the necessary code to generate conformers using racerTS. A README is provided in this folder for further explanation.- `scripts/plots` contains all the analysis files (plotting scripts) and the plots for the manuscript. A README is provided in this folder for further explanation.- `scripts/workflow` contains all the files to re-run the benchmarking workflow. A README is provided in this folder for further explanation. Acknowledgements The authors thank Greg Landrum for fruitful discussions. The authors thank Anna Bischoff for designing the fast logo of racerTS. S.P.S. thanks the Talent Program in Catalysis and Sustainable Chemistry for generous support of this research. This publication was created as part of NCCR Catalysis (grant numbers 180544 and 225147), a National Centre of Competence in Research funded by the Swiss National Science Foundation.