That's very strange. Can you add an assert statement "assert
len(atoms) > 0" after atoms = mol.atoms, and verify that it still runs
fine.
On 7 February 2011 18:12, zio <ziodmi...@ya.ru> wrote:
>
> Hi,
> I'm trying to write program using Python, PySide and openbabel, but some
> things are strange: in GUI-application I can't obtain Atom.atomicmass value.
>
> Code below gives masses about e-315
>
>
> #!/usr/bin/python
> # -*- coding: utf-8 -*-
> import sys
> from PySide import QtCore
> from PySide import QtGui
> import pybel
>
> app = QtGui.QApplication(sys.argv)
> window = QtGui.QMainWindow()
> window.show()
>
> tt = 'C(CO)CS'
> mol = pybel.readstring("smi",tt)
> atoms = mol.atoms
> for atom in atoms:
> print atom.atomicmass, atom.atomicnum, atom.exactmass
> mwt=mol.molwt
> print tt + ' Molecular weight is: ' + str(mwt)
>
> sys.exit(app.exec_())
>
>
> Without "app" part all is OK.
> (I'm using python-openbabel 2.2.3-1build1 from Ubuntu repos)
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Python-Qt-and-openbabel-atomicmass-error-tp3264710p3264710.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
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