The weights are taken from element.txt in the Open Babel distribution.
You should make sure that you do not have a file in the current
directory called element.txt.
- Noel
On 8 February 2011 10:11, Noel O'Boyle <baoille...@gmail.com> wrote:
> 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.
>>
>> ------------------------------------------------------------------------------
>> The modern datacenter depends on network connectivity to access resources
>> and provide services. The best practices for maximizing a physical server's
>> connectivity to a physical network are well understood - see how these
>> rules translate into the virtual world?
>> http://p.sf.net/sfu/oracle-sfdevnlfb
>> _______________________________________________
>> OpenBabel-discuss mailing list
>> OpenBabel-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
>>
>
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