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Hi @EvanKomp This is quite straightforward to do for molecule data:
And getting access to the bfp binary data should be equally simple
but in some tests I performed this morning I couldn't find an obvious way to for example instantiate an RDKit |
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Is there an effective way to retrieve binary fingerprint objects in a vector form?
I have created index tables for querying using fingerprints as was outlined in the tutorials - but now it would be nice to be able to retrieve those fingerprints for external use to eg. create a graphic of chemical space of different subsets of the database.
I (with total C++ ignorance) saw
bfp_to_blob
inbfp.cpp
so I attempted something along the lines ofSELECT bfp_to_blob(fp) FROM morgan_idx_molecule
hoping to convert the bfps in thefp
column to a blob such that I might be able glean a vector from it.So: is there a clean way to retrieve the vectors associated with fingerprints stored in the db?
Thanks for any help,
Evan
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