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)
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