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 2025-11-14, 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.《基于约束距离几何（constrained distance geometry）的过渡态构象系综（transition-state conformer ensembles）快速生成》对应数据集 作者：Stefan P. Schmid、Henrik Seng、Thibault Kläy、Kjell Jorner 发布日期：2025年11月14日，苏黎世 条目内容说明 本条目包含复现该论文研究结果所需的全部数据集与可执行脚本。内容分为多个文件夹： - `data` 文件夹：收录为本论文生成的全部实验数据，该文件夹内置README文件以提供详细说明。 - `scripts/conformer_generation` 文件夹：包含使用racerTS生成构象所需的全部代码，该文件夹内置README文件以提供详细说明。 - `scripts/plots` 文件夹：收录用于本论文的全部分析文件（绘图脚本）及生成的图表，该文件夹内置README文件以提供详细说明。 - `scripts/workflow` 文件夹：包含可用于重新运行基准测试工作流的全部文件，该文件夹内置README文件以提供详细说明。 致谢 作者感谢Greg Landrum的富有成果的讨论；感谢Anna Bischoff为racerTS设计了简洁明快的标识。S.P.S.感谢催化与可持续化学人才计划对本研究的慷慨资助。本研究成果属于NCCR Catalysis（瑞士国家科学基金会资助的国家卓越研究中心，资助编号180544与225147）的研究内容。