FPSim2 icon indicating copy to clipboard operation
FPSim2 copied to clipboard

Similarity Search with Bitvector rather than SMILES as Query?

Open JanoschMenke opened this issue 3 years ago • 0 comments

Hi I was just wondering how one would go about performing a similarity search, when the queries Smiles is not known. So I only have the array of bits. As long as the length of the array is the same as the `molecules I want to screen through this should work, right?

In you code I find it difficult to find where exactly the conversion from Smiles string to Vector takes place. Bc I guess that's where I would have to start.

JanoschMenke avatar Mar 09 '22 12:03 JanoschMenke