It is often assumed in cheminformatics that molecules with similar physical structure tend to have similar chemical properties .
What other types of molecular models are out there? My interest is mainly simple, discrete models, but I'm hoping to find something that offers more insight than the nodes and edges of discrete graph models.
Joerg Kurt Wegner, Aaron Sterling, Rajarshi Guha, Andreas Bender, Jean-Loup Faulon, Janna Hastings, Noel O’Boyle, John Overington, Herman Van Vlijmen, and Egon Willighagen. 2012. Cheminformatics. Commun. ACM 55, 11 (November 2012), 65–75. DOI: 10.1145/2366316.2366334
Kyousuke Yamashita, Ryuji Masui, Xiang Zhou, Chenxi Wang, Aleksandar Shurbevski, Hiroshi Nagamochi, & Tatsuya Akutsu. (2020). Enumerating Chemical Graphs with Two Disjoint Cycles Satisfying Given Path Frequency Specifications. arXiv: 2004.08381 [cs.DS]
Yuui Tamura, Yuhei Nishiyama, Chenxi Wang, Yanming Sun, Aleksandar Shurbevski, Hiroshi Nagamochi, & Tatsuya Akutsu. (2020). Enumerating Chemical Graphs with Mono-block 2-Augmented Tree Structure from Given Upper and Lower Bounds on Path Frequencies. arXiv: 2004.06367 [cs.DS]