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Discrepancy between the CACTVS fingerprint spec and Compound.fingerprint #15

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coreymhudson opened this issue Jul 19, 2016 · 1 comment
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@coreymhudson
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The specifications for the compound fingerprints suggest different coding then the program reports.
For example:
CID 7844's fingerprint should be:

'AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAACACAAAACAAAAAACAACBCAAAAAAAgAAAIAAAAAAgAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA'

This is according to both the PubChem spec and the PubChem download page.
However the fingerprint collected from the program is:

'00000371C06000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000008000204200000000002000000800000000080000000001000000000000000000000000000000000000000000000000000000000000000000000000'

My guess is that this is a different encoding scheme. But this is different from the spec at ftp://ftp.ncbi.nlm.nih.gov/pubchem/specifications/pubchem_fingerprints.txt, which makes it hard to connect this fingerprint to the actual properties.

@hkmztrk
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hkmztrk commented Mar 12, 2017

Hello,

I'm also having a similar problem,

bin(int(coumarin.fingerprint, 16)),

the function above outputs 900 bits, but Pubchem specifications say that, fingerprints are 881 bits in length ( http://astro.temple.edu/~tua87106/list_fingerprints.pdf). Therefore, how can I get 881 bits format from pubchempy’s fingerprint function?

@mcs07 mcs07 closed this as completed in #22 Apr 10, 2017
mcs07 added a commit that referenced this issue Apr 10, 2017
Decode CACTVS fingerprint to binary string - fixes #15
@mcs07 mcs07 modified the milestone: v1.0.4 Apr 11, 2017
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