Hello guys,
is it possible to get the tanimoto similarity between two sdfs with obabel?
Greetz
Jochen
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On 27/03/2012 00:53, Samuele Sommariva wrote:
The OpenBabel class OBChemTsfm that does the work here is rather old and
is known to have bugs, as you have found. Wrapping it as an op was
intended to make it easier to debug, but unfortunately this didn't
happen and OBChemTsfm is still not very us
-ofpt means use the fpt output format. -xs means set the "s" output
option. Pybel however does not support options like this, so we need
to use the underlying library.
import pybel
# Set up converter
conv = pybel.ob.OBConversion()
conv.SetOutFormat("fpt")
conv.SetOptions("s", conv.OUTOPTIONS)
#
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 nam
