@Geoff I use Python. I already made an script to convert hex to binary, but as I wrote previously, the fingerprint (fp) from OpenBabel is in the form of a set of hex numbers. I converted each one to binary and then concatenate all the binaries. Is it that okay? If it is okay, the second problem is that the fp is much longer (6040) than the RDKit (1024). I really do not understand the "folded" issue because any read about ECFP4 talk about a 1024 bit string and not higher.
@Francois I certainly will take a look! thank you both. Camps On Fri, Dec 7, 2018 at 1:59 AM Geoffrey Hutchison <geoff.hutchi...@gmail.com> wrote: > 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. > > > The RDKit binary string will be "folded" down to 1024 bits, so of course > they will be very different bit strings. > > 2-) How can I convert the ECFP4 obtained from OpenBabel in hexadecimal > form to a bit string with only ones and zeros? > > > What programming language are you using? For example in Python, a quick > search on StackExchange: > https://stackoverflow.com/questions/1425493/convert-hex-to-binary > > Hope that helps, > -Geoff >
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