Data Structures for Cheminformatics
Dinesh P. Mehta
Colorado School of Mines
John D. Crabtree
University of North Alabama
Graph Theoretic Representations•Canonical Representations•Canonical Labeling Methods
60.3Chemical Fingerprints and Similarity Search
Tanimoto Similarity•Bitbound Algorithm•Fingerprint Compression•Hashing Approaches for Improved Searches•Triangle Inequality and Improvements•XOR Filter•Inverted Indices•LINGO•Trie-Based Approaches for Storing Fingerprints•Multibit and Union Tree•Combining Hashing and Trees
Cheminformatics is an interdisciplinary science that exists at the interface between chemistry and computer and information sciences. Its goal is to design ...
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