Bugs item #3005987, was opened at 2010-05-23 13:16
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Category: Pybel
Group: 2.2.x
Status: Open
Resolution: None
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Noel O'Boyle (baoilleach)
Summary: endless calculating fingerprints
Initial Comment:
While calculating the fingerprints of molecules presented by smiles strings
like
'c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21'
and
'c1ccc2c(c1)ccc1cc3c4c(cccc4c4c5c6cc7ccc8ccccc8c7c7cccc(c67)c5c5c(c34)c3cccc4c6c(ccc7ccccc67)cc5c34)c21',
the calculating progress seems never ends.
I'm using archlinux, versions of the packages are:
openbabel 2.2.3-1
python-openbabel 2.2.3-1
My code of that part is as folows:
pybel.readstring('smi', smiles).calcfp()
Sorry for not having a SF account, you can connect me using the emall:
xioooli[at]yahoo.com.cn
Thank you for your hard work!
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