I am not sure if the current implementation of ECFP supports folding. It was
contributed by Noel O'Boyle and NextMove - maybe they can comment.
-Geoff
> On Oct 28, 2016, at 3:03 PM, Lirong Wang <li...@pitt.edu> wrote:
>
> Dear Dr. Hutchison,
> How are you? This is Lirong from school of pharmacy and I am an openbabel
> user. It is exciting the you have implemented the ECFP fingerprint in the
> latest version of openbabel. I am currently working on a project to index
> compounds in chembl database with ECFP(4 and 6). I would like the ECFP
> fingerprint folded into either 1024 or 2048 bits to speed up the calculation.
> I used the commandline “babel -ismi test.smi -ofpt -xfECFP6 -xh
> test_ECFP6.fp”. But it seems not as the FP2 fingerprint(“babel -ismi test.smi
> -ofpt -xfFP2 -xh test_FP2.fp”). That is the fingerprints of the two compounds
> seem not the same length in test_ecfp6.fp. I also tried “–xN1024”, but still
> not the same length. Could you please help me on that? Thanks.
>
> Best,
> Lirong
>
>
> *******************************
>
> Lirong Wang, PhD
> Assistant Professor
> Computational Chemical Genomics Screening Center
> Department of Pharmaceutical Sciences/School of Pharmacy
> University of Pittsburgh
> 528 Salk Hall, 3501 Terrace Street
> Pittsburgh, PA 15213
> Email:li...@pitt.edu <mailto:li...@pitt.edu>
> Phone:412-624-8118
>
> <test_ECFP6.fp><test_FP2.fp>
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