parameters: (mol)
return_statement: return res
docstring: From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)
docstring_summary: From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)
docstring_tokens: From equations ( 5 ) ( 11 ) and ( 12 ) of Rev . Comp . Chem . vol 2 367 - 422 ( 1991 )
function: def _pyChi1v(mol):
    """  From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)
  
    """
    deltas = numpy.array(_hkDeltas(mol, skipHs=0))
    res = 0.0
    for bond in mol.GetBonds():
      v = deltas[bond.GetBeginAtomIdx()] * deltas[bond.GetEndAtomIdx()]
      if v != 0.0:
        res += numpy.sqrt(1. / v)
    return res
function_tokens: def _pyChi1v ( mol ) : deltas = numpy . array ( _hkDeltas ( mol , skipHs = 0 ) ) res = 0.0 for bond in mol . GetBonds ( ) : v = deltas [ bond . GetBeginAtomIdx ( ) ] * deltas [ bond . GetEndAtomIdx ( ) ] if v != 0.0 : res += numpy . sqrt ( 1. / v ) return res