Hi Axel,
The RDKit's Morgan Fingerprint is not a substructure screening fingerprint. If
you want to use a fingerprint for screening, your best bet is the Pattern
fingerprint.
As an aside, the RDKit has a function, DataStructs.AllProbeBitsMatch
(http://www.rdkit.org/Python_Docs/rdkit.DataStructs.
Hi Brian and thank you for your respons.
Yes, so Tversky with alpha parameter set to 1.0 and a cutoff for the
similarity at 1.0 (100 % of me in you) will equal substucture search, at
least at a theoretical level. I guess my question is, does imperfections in
the fp model likley to generate these ki
I'm not really sure what you mean by tversky searching in substructure mode.
Fingerprinting methods do not guarantee the presence of an exact substructure.
You can think of tversky asking what percentage of me is in you and that
percentage doesn't have to be a substructure. However they are co
Hello all,
Currently I'm doing a project with Tversky searching in substructure mode
and use smiles for creating fingerprints.
For most molecules I get the correct result but there are some molecules
where I get an overflow of falsely predicted substructure molecules. In
brief, I get a large amou
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