Table 2 from Chemical Substructure Search in SQL

These are queries reported in Table 2 of:

    Adel Golovin and Kim Henrick,
    Chemical Substructure Search in SQL,
    Journal of Chemical Information and Modeling 2009 49 (1), 22-27
    https://doi.org/10.1021/ci8003013

Data provenance
===============

The queries are in Table 2, located on p. 25. I extracted an image of that table and placed it in 10.1021_ci8003013_Table_2.pdf .

The spreadsheet is in ods format, created by LibreOffice.

I used a combination of copy&paste and manual editing/entry to create the sheet "Original" with 15 entries.

The copy&paste from the PDF used incorrect characters, primarily regarding the double-bond '='. I fixed those, and manually verified that the fix matched the visual appearance of the original table.

Note that one of the steroid entries is invalid, likely when a "cc" was interpreted as cm³:

  CC12CCCC1C3CCc4 cm³(O)ccc4C3CC2 steroid

The sheet "Processed" contains the SMILES and description from sheet "Original" column A, manually split into the columns "SMILES" and "description". This table has 14 entries.

I have taken the lead from Agrafiotis et al. in "Efficient Substructure Searching of Large Chemical Libraries" and ignored that steroid line, rather than guess the original intent.

History
=======

30 May 2014
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Added the transcribed entry to the SQC.

Andrew Dalke

26 September 2022
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Updated for distribution on Zenodo.

Andrew Dalke