Modified from AutoGraph

Tanemura, K. A.; Das, S.; Merz Jr., K. M. J. Chem. Inf. Model. 2021, 61, 1647. DOI: 10.1021/acs.jcim.0c01492
https://github.com/TanemuraKiyoto/AutoGraph


Notes:
For comparison purpose, we included our implementation of the following conformational clustering algorithms. If these algorithms were used in your publication, please reference the original publications of the algorithms:

NMRCLUST: Kelley, L.; Gardner, S.; Sutcliffe, M. Prot. Eng. 1996, 9, 1063. DOI: 10.1093/protein/9.11.1063
Representative Conformer Kmeans: Kim, H.; Jang, C.; Yadav, D. K.; Kim, M. H. J. Cheminform. 2017. 9, 1. DOI: 10.1186/s13321-017-0208-0
Ward's method: Ward, J. H., Jr. J. Am. Stat. Assoc. 1963, 58, 236.
Dynamic Tree Cut algorithm: Langfelder, P.; Zhang, B.; Horvath, S. Bioinformatics 2008, 24,719.
Ward + DynamicTreeCut applied to find representative conformers: Kim, H.; Jang, C.; Yadav, D. K.; Kim, M. H. J. Cheminform. 2017. 9, 1. DOI: 10.1186/s13321-017-0208-0

Kiyoto Aramis Tanemura Kenneth Merz Research Group Department of Chemistry Michigan State University tanemur1@msu.edu