<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Yes. Needing to do graph canonicalization deep in a loop that must run many times was a core problem for these guys:<div class=""><a href="https://cheminf.imada.sdu.dk/mod/" class="">https://cheminf.imada.sdu.dk/mod/</a></div><div class="">They are very Very concerned to use the most efficient algorithm known at any time for graph isomorphism and canonicalization. There are a pair of Dagstuhl Seminars (sponsored by the German Computer Science Society) where the state of the art on these things was one of the themes covered:</div><div class=""><a href="https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=17452" class="">https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=17452</a></div><div class=""><a href="https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=14452" class="">https://www.dagstuhl.de/en/program/calendar/semhp/?semnr=14452</a></div><div class="">The seminars are required to publish a sort of white-paper at the end of each week with topics covered. Although not suited to learning any given thing from, they may give helpful pointers to which methods are studied in association with each other in various problem domains.</div><div class=""><br class=""></div><div class="">I had mentioned MØD before in a thread that veered near these topics; apologies for repetition, but things gain salience at different times.</div><div class=""><br class=""></div><div class="">Eric</div><div class=""><br class=""></div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">On Oct 13, 2021, at 3:58 PM, Jon Zingale <<a href="mailto:jonzingale@gmail.com" class="">jonzingale@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="gmail_default" style="font-family:verdana,sans-serif;font-size:small;color:#333333">Oh, and here is a good article on the SMILES isomorphism problem:<br class=""><a href="https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fdepth-first.com%2farticles%2f2021%2f10%2f06%2fmolecular-graph-canonicalization%2f&c=E,1,ZuB2a3m6NJs8yq-wvshxz25OZPDEu2iw6tmbDjCz8nYPm7p9RMCOtI8wXa-yk_c_kIqomC_Ksthr0q05Tj-Je6SQeK7FctiiSHyDggrsmw,,&typo=1" class="">https://depth-first.com/articles/2021/10/06/molecular-graph-canonicalization/</a><br class=""></div></div>
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