old_contents: """
  cclib (http://cclib.sf.net) is (c) 2006, the cclib development team
  and licensed under the LGPL (http://www.gnu.org/copyleft/lgpl.html).
  """
  
  __revision__ = "$Revision$"
  
  import openbabel as ob
  
  def makeopenbabel(atomcoords, atomnos, charge=0, mult=1):
      """Create an Open Babel molecule.
  
      >>> import numpy, openbabel
      >>> atomnos = numpy.array([1,8,1],"i")
      >>> coords = numpy.array([[-1.,1.,0.],[0.,0.,0.],[1.,1.,0.]])
      >>> obmol = makeopenbabel(coords, atomnos)
      >>> obconversion = openbabel.OBConversion()
      >>> formatok = obconversion.SetOutFormat("inchi")
      >>> print obconversion.WriteString(obmol).strip()
      InChI=1/H2O/h1H2
      """
      obmol = ob.OBMol()
      for i in range(len(atomnos)):
          # Note that list(atomcoords[i]) is not equivalent!!!
          coords = atomcoords[i].tolist()
          atomno = atomnos[i]
          obatom = ob.OBAtom()
          obatom.SetAtomicNum(atomno)
          obatom.SetVector(*coords)
          obmol.AddAtom(obatom)
      obmol.ConnectTheDots()
      obmol.PerceiveBondOrders()
      obmol.SetTotalSpinMultiplicity(mult)
      obmol.SetTotalCharge(charge)
      return obmol
  
  if __name__ == "__main__":
      import doctest
      doctest.testmod()
  
new_contents: """
  cclib (http://cclib.sf.net) is (c) 2006, the cclib development team
  and licensed under the LGPL (http://www.gnu.org/copyleft/lgpl.html).
  """
  
  __revision__ = "$Revision$"
  
  import openbabel as ob
  
  def makeopenbabel(atomcoords, atomnos, charge=0, mult=1):
      """Create an Open Babel molecule.
  
      >>> import numpy, openbabel
      >>> atomnos = numpy.array([1,8,1],"i")
      >>> coords = numpy.array([[-1.,1.,0.],[0.,0.,0.],[1.,1.,0.]])
      >>> obmol = makeopenbabel(coords, atomnos)
      >>> obconversion = openbabel.OBConversion()
      >>> formatok = obconversion.SetOutFormat("inchi")
      >>> print obconversion.WriteString(obmol).strip()
      InChI=1/H2O/h1H2
      """
      obmol = ob.OBMol()
      for i in range(len(atomnos)):
          # Note that list(atomcoords[i]) is not equivalent!!!
          coords = atomcoords[i].tolist()
          atomno = int(atomnos[i])
          obatom = ob.OBAtom()
          obatom.SetAtomicNum(atomno)
          obatom.SetVector(*coords)
          obmol.AddAtom(obatom)
      obmol.ConnectTheDots()
      obmol.PerceiveBondOrders()
      obmol.SetTotalSpinMultiplicity(mult)
      obmol.SetTotalCharge(charge)
      return obmol
  
  if __name__ == "__main__":
      import doctest
      doctest.testmod()
  
subject: Convert atomno to int in case it is a different numpy dtype.