Query structures from Figure 4 of Comparison of Substructure Search Systems
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These 29 SMARTS queries come from Figure 4 on page 193 of: Martin G. Hicks and Clemens Jochum,<br> Substructure search systems. 1. Performance comparison of the<br> MACCS, DARC, HTSS, CAS Registry MVSSS, and S4 substructure search systems,<br> Journal of Chemical Information and Computer Sciences 1990 30 (2), 191-199<br> https://doi.org/10.1021/ci00066a018 The SMARTS queries are in Figure 4 (page 193). A copy of the original table is in 10.1021_ci00066a018_Figure_4.pdf . The LibreOffice spreadsheet file 10.1021_ci00066a018.ods contain two sheets. The "Overview" sheet gives a summary of the data set. The "Query structures" sheet contains the data from Figure 4. The Hicks and Jochum paper does not give the query as SMARTS strings. Instead, the queries were translated to SMARTS in the following paper: Dimitris K. Agrafiotis, Victor S. Lobanov, Maxim Shemanarev,<br> Dmitrii N. Rassokhin, Sergei Izrailev, Edward P. Jaeger,<br> Simson Alex, and Michael Farnum<br> Efficient Substructure Searching of Large Chemical Libraries:<br> The ABCD Chemical Cartridge<br> Journal of Chemical Information and Modeling 2011 51 (12), 3113-3130<br> https://doi.org/10.1021/ci200413e Two of the SMARTS patterns were changed to produce this dataset. During cross-checking with the original paper, and with the help of SMARTSviewer, I believe I identified two mistakes in the conversion, described in the README.
