Hi Noel
My question is, in the command line we can use obabel -:"CCC" -ofpt -xs to
generate the chemical fragment. But is there any possible way to make it
happen in python using either pybel or openbabel?
I tried calcfp(), but it can just generate another type of sequence(I don't
know how to name it), or if using calcfp().bits, it will give the hex
number. I realize that in openbabel there is a Getfingerprint function. I
tried to use it but I can hardly understand the C code on the website.
Generally I assume that we can realize everything in python with
openbabel.py just as we do with command line.
If I have to use the command line first to generate the chemical fragments
and then save it to a file, read it by python and do the following work, it
will be rather time-consuming.
Best
--
Wu Ke
Civil and Environmental Engineering
Rensselaer Polytechnic Institute
Tel:+15189515917
wkcoke.w...@gmail.com
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