Wrong number of bits using Fingerprint Writer

Community Extensions RDKit
#1

Hi there,

I'm reading in a file containing SMILEs. I convert it to a 1024bit fingerprint (it's correct in the output table). When I write it to a file, I get non-binary data of length 256. Any idea how can I change that?

Also, how can I figure out what each bit means in the BitString?

I attached a pdf with my workflow setup and a snippet of my output.

Best regards, Lukasz

Extract bitvector from Rdkit Fingerprint node
#2

Hi Lukasz,

The RDKit Fingerprint Writer creates an FPS file. There's a link in the node documentation to a description of the format. We should update that link since the page is no longer maintained, but you can find a comprehensive description of the format here: https://jcheminf.springeropen.com/articles/10.1186/1758-2946-5-S1-P36

-greg

  

#3

I updated the RDKit Nodes to point in the documentation to the link that Greg provided. Should be available in the next nightly build.