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 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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