Hi, A (mostly complete) list of functions available in the cartridge is here: http://rdkit.org/docs/Cartridge.html#functions
There isn't a particularly good match for GetHashedMorganFingerprint(), which returns a count-based fingerprint of a particular length. The best you can do is morgan_fp(), which gives you a count-based sparse fingerprint (i.e. not of a particular length). If you are primarily interested in similarity scores, then using a bit-vector based morgan fingerprint: morganbv_fp() is probably your best bet. Search performance with the bit vector fingerprints is much better than with the count-based fingerprints. -greg On Mon, Sep 5, 2016 at 11:00 AM, Antonio Peón López <[email protected]> wrote: > Hi, > I have no idea how to run the function for hashedMorganfingenprint > (AllChem.GetHashedMorganFingerprint(ml, radius=2, nBits = 2048)) with > RDKit database cartridge. Thanks in advance. > Best, > Smith > > > ------------------------------------------------------------ > ------------------ > > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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