"babel -i fs ... -s query_file" - Exact Match Search
How to perform exact match in fastsearch index file using a "babel" command?
If you want to perform an exact match search using the fastsearch index file, you can use the following "babel" command syntax:
babel -i fs index_file output_section -s query_file
In the above command:
The following "babel" command session shows you an example of performing an exact match search using the fastsearch index file.
fyicenter$ babel molecules.sdf -o fs molecules-index.fs This will prepare an index of molecules.sdf and may take some time... It contains 409 molecules It took 0 seconds 409 molecules converted 37 audit log messages fyicenter$ babel molecules.sdf molecule-101.sdf -f 101 -l 101 1 molecule converted 20 audit log messages fyicenter$ date Mon May 25 14:48:56 CST 2020 fyicenter$ babel -i fs molecules-index.fs -o smiles -s molecule-101.sdf 1 candidates from fingerprint search phase OC1C2(C(C3C(C4(C(=CC(=NOCCN5CCCCC5)CC4)CC3)C)CC2)CC1)C 499637 1 molecule converted 76 audit log messages fyicenter$ date Mon May 25 14:49:23 CST 2020
Note that the exact match search took 23 seconds time. That's very slow for a total of 409 molecules. It's probably faster to convert all molecules to SMILES string and compare them.
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