On 07/12/2018 02:43, I. Camps wrote:
Dear all,
I am trying to compute the ECFP4 fingerprint for a library of
molecules. The molecules are carbon nanotubes functionalized with -OH
group.
Using OpenBabel, I got a file with the information that the
fingerprint is a 6040 bits set and got hexadecimal numbers.
Using PyBioMed, which is based in RDKIT, I got a binary string of 1024
bits, very different from that obtained with OpenBabel.
My questions are:
1-) How good and reliable is the ECFP4 calculated with OpenBabel?
2-) How can I convert the ECFP4 obtained from OpenBabel in hexadecimal
form to a bit string with only ones and zeros?
I have some code for rdkit's ECFP4 here:
https://github.com/UnixJunkie/consent/blob/master/bin/lbvs_consent_ecfp4.py
And some other code using open-babel, but it is for the MACCS
fingerprint, there:
https://github.com/UnixJunkie/consent/blob/master/src/ob_maccs.cpp
Regards,
F.
I need the string in 1´s and 0´s because I will used latter to
calculated the Shannon entropy and the BiEntropy.
[]'s,
Camps
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