https://www.teapot-commons.com/commons daily 0.75 2026-06-15 https://www.teapot-commons.com/commons/molecules-as-graphs monthly 0.5 2026-06-15 https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/a4da0cb1-866e-4348-95b9-c6368ca695a2/Molecules_Are_Graphs_fig1.png The Commons - Molecules As Graphs - Make it stand out The same molecule, written two ways. Both SMILES strings serialize one labelled graph of salicylic acid; canonicalization collapses them to a single key, so a cache keyed on identity — not on the string — hits once and returns one price. https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/25c1cc15-06bd-44ab-8c14-6417d4cff6c7/Molecules_Are_Graphs_fig2.png The Commons - Molecules As Graphs - Make it stand out Morgan's extended connectivity on isobutane. Each atom starts labelled by its degree, then takes the sum of its neighbours' labels; when the count of distinct values stops growing (2 -> 1) iteration halts and the central carbon is set apart from the three equivalent methyls. Ties like this are what canonical SMILES (CANGEN) breaks with further invariants. https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/84844a0e-4458-4bde-bf40-4b867121f085/Molecules_Are_Graphs_fig3.png The Commons - Molecules As Graphs - Make it stand out The same procedure wearing four hats. Morgan's canonicalization, the ECFP fingerprint, the Weisfeiler-Leman isomorphism test, and a graph neural network all iterate the same neighbourhood aggregation — only the hash differs: fixed in the first three, learned in the fourth. They share the same blind spots. https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/e74c2b2c-c886-4d04-b38d-f2df0b13d16f/Molecules_Are_Graphs_fig4.png The Commons - Molecules As Graphs - Make it stand out Four leaks. Aromaticity: one molecule, two equally valid drawings. Stereochemistry: identical connectivity, non-superimposable mirror images. Tautomerism: the same atoms with a hydrogen and a double bond moved. Topology vs. geometry: a connected chain folds so atoms far apart in the graph become neighbours in space. https://www.teapot-commons.com/commons/the-personal-pharmacology-of-sports-nutrition monthly 0.5 2026-04-28 https://www.teapot-commons.com/commons/from-biological-systems-to-human-performance monthly 0.5 2026-04-14 https://www.teapot-commons.com/commons/representing-molecular-interaction-data monthly 0.5 2026-04-09 https://www.teapot-commons.com/commons/uncertainty-quantification-in-molecular-property-prediction monthly 0.5 2026-03-30 https://www.teapot-commons.com/commons/the-molecular-engineering-layer-in-precision-oncology monthly 0.5 2026-03-19 https://www.teapot-commons.com/commons/building-the-data-foundation monthly 0.5 2026-02-24 https://www.teapot-commons.com/commons/building-sustainable-ml-systems-in-pharma monthly 0.5 2026-02-11 https://www.teapot-commons.com/commons/developing-customizable-machine-learning-pipelines monthly 0.5 2026-01-27 https://www.teapot-commons.com/commons/common-failure-modes-in-pathogen-genomics-machine-learning-pipelines monthly 0.5 2026-01-14 https://www.teapot-commons.com/commons/ridge-island-groves monthly 0.5 2025-08-05 https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/deca57db-1cad-4178-b0fd-9fc425a38f80/ghows-LK-7cfe767e-bd98-7424-e053-0100007fd3c5-fbf0ddaf.webp The Commons - Ridge Island Groves - Jill and Archie Ritch, co-owners of Ridge Island Groves in Haines City, Florida Jill and Archie Ritch, co-owners of Ridge Island Groves in Haines City, Florida https://www.teapot-commons.com/commons/project-gutenberg monthly 0.5 2025-08-05 https://images.squarespace-cdn.com/content/v1/642c0fd1527d43645d711cee/4cbe6913-5e77-479d-b9d3-961bfc8578a8/Project-Gutenberg-blog-banners-for-BDR.png The Commons - Project Gutenberg - Make it stand out Whatever it is, the way you tell your story online can make all the difference. https://www.teapot-commons.com/commons/category/data+science monthly 0.5 https://www.teapot-commons.com/commons/category/bioinformatics monthly 0.5 https://www.teapot-commons.com/commons/category/pharmaceutical+development monthly 0.5 https://www.teapot-commons.com/commons/category/genomics monthly 0.5 https://www.teapot-commons.com/commons/category/machine+learning monthly 0.5 https://www.teapot-commons.com/commons/tag/food+and+drug+administration monthly 0.5 https://www.teapot-commons.com/commons/tag/centers+for+disease+control monthly 0.5 https://www.teapot-commons.com/commons/tag/software+development monthly 0.5 https://www.teapot-commons.com/commons/tag/MLOps monthly 0.5 https://www.teapot-commons.com/commons/tag/data+science monthly 0.5 https://www.teapot-commons.com/commons/tag/bioinformatics monthly 0.5 https://www.teapot-commons.com/commons/tag/pharmaceutical+development monthly 0.5 https://www.teapot-commons.com/commons/tag/genomics monthly 0.5 https://www.teapot-commons.com/commons/tag/software+engineering monthly 0.5 https://www.teapot-commons.com/commons/tag/machine+learning monthly 0.5 https://www.teapot-commons.com/commons/tag/artificial+intelligence monthly 0.5 https://www.teapot-commons.com/commons/tag/pathogen+monitoring monthly 0.5 https://www.teapot-commons.com/home daily 1.0 2025-06-17 https://www.teapot-commons.com/contact daily 0.75 2025-05-25 https://www.teapot-commons.com/games daily 0.75 2026-05-19 https://www.teapot-commons.com/games/hazard-sweep monthly 0.5 2026-05-19 https://www.teapot-commons.com/games/chess monthly 0.5 2026-03-28 https://www.teapot-commons.com/games/jigsaw-puzzles monthly 0.5 2026-03-04