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- W1997176810 abstract "The emergence of large chemical databases imposes a need for organizing the compounds in these databases. Mapping the chemical graph in particular, and a molecular equivalence class represented by a labeled pseudograph in general, to a unique number or string facilitates high-throughput browsing, grouping, and searching of the chemical database. Computing this number using a naming adaptation of the Morgan algorithm, we observed a large classification noise in which nonisomorphic graphs were mapped to the same number. Our extensions to that algorithm greatly reduced the classification noise." @default.
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- W1997176810 date "2001-01-01" @default.
- W1997176810 modified "2023-10-14" @default.
- W1997176810 title "Algorithm for Naming Molecular Equivalence Classes Represented by Labeled Pseudographs" @default.
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- W1997176810 doi "https://doi.org/10.1021/ci0003911" @default.
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