Query Features for Substructure and Similarity Searching
This post offers a concise look at query features, a powerful and practical concept boosting substructure and similarity searching in cheminformatics. It uses a chemist’s intuition to explain how to build substructure queries that include detailed structural information. This can cover everything from stereo centers and exclude groups to variable ring sizes and atomic chain configurations, and more. This concept is implemented in the free and open-source cheminformatics platform DataWarrior.
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