BestShapeOverlayMultiConfQuery¶
This script gives an example of searching the database with every conformer
of every query. The number of results depends on nHits and has a default
value of 100 per search. A cutoff can also be specified and the similarity
scoring function can be set to Tversky by adding the --tversky flag to
the command line (default=Tanimoto). Results are written to one file per
query molecule, with each conformer of the query molecule’s results listed
sequentially. The query conformer id is saved as an SD tag for ease of
identification.
Warning
- Running this script with large numbers of queries and high numbers of conformers will
deplete system memory rapidly.
Code¶
prompt> BestShapeOverlayMultiConfQuery.py <database> <queries> [--nHits 100] [--cutoff N] [--tversky]
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