From: ke wu <wkc...@gm...> - 2012-03-28 20:50:46
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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 wkc...@gm... |