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Yet, the automated identification and representation of atropisomerism in molecular databases and cheminformatics tools remain limited. Identifying bonds that lead to stable atropisomers typically involves labor-intensive experiments or costly quantum chemical scans. In this work, we present an extension of the molecule identifier MolBar that automatically classifies each sp2\u2013sp2 bond in a three-dimensional molecular structure as either rapidly convertible or configurationally stable (rotational barrier \u2265 20 kcal\/mol), specifying the absolute configuration for the latter. Our methodology uses two distinct classifiers: a physically motivated classifier for steric hindrance and a message-passing graph neural network for electronic effects. Integrated into MolBar, this module enables unsupervised, large-scale annotation of atropisomeric bonds along with their absolute configurations. This advancement facilitates the representation of atropisomerism in databases and supports atropisomerism-aware machine learning in drug discovery. A new version of MolBar (1.2.0) is available on the Python Package Index (PyPI) and can be installed using the pip command: pip install molbar.<\/jats:p>","DOI":"10.1021\/acs.jcim.6c00688","type":"journal-article","created":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T06:36:24Z","timestamp":1788330984000},"page":"10935-10955","source":"Crossref","is-referenced-by-count":0,"title":["Automated Classification\nand Representation of sp2\u2013sp2 Atropisomers\nin the MolBar Identifier"],"prefix":"10.1021","volume":"66","author":[{"given":"Nils","family":"van Staalduinen","sequence":"first","affiliation":[{"name":"RWTH Aachen University , , Melatener Str. 20 , ,","place":["Aachen, Germany, 52074"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3242-496X","authenticated-orcid":true,"given":"Christoph","family":"Bannwarth","sequence":"additional","affiliation":[{"name":"RWTH Aachen University , , Melatener Str. 20 , ,","place":["Aachen, Germany, 52074"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,28]]},"reference":[{"key":"2026091409070658600_cit1","doi-asserted-by":"publisher","first-page":"614","DOI":"10.1039\/CT9222100614","article-title":"The molecular configurations of polynuclear aromatic\ncompounds","volume":"121","author":"Christie","year":"1922","journal-title":"J. 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