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CXSMILES Gotchas – Part 1: Bond Indexes
ChemAxon Extended SMILES and SMARTS (CXSMILES) has become more popular in recent years for its ability to capture additional information on top of the core structural connectivity. At NextMove...
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CXSMILES – Part 2: Component Grouping
This post is a follow up on the previous introduction – Part 1. Here I examine how we can capture fragment grouping in CXSMILES and other extensions. Fragment Grouping Fragment grouping (or component...
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