On Tue, Mar 30, 2010 at 11:10 PM, Ning Shen wrote:
> Hi, I am using swig wrapper of [openbabel][1](written in C++, and supply a
> python wrapper through swig)
>
> Below i just use it to read a molecule structure file and get the unitcell
> property of it.
> import pybel
> for molecule in pybel.rea
Hi, I am using swig wrapper of [openbabel][1](written in C++, and supply a
python wrapper through swig)
Below i just use it to read a molecule structure file and get the unitcell
property of it.
import pybel
for molecule in pybel.readfile('pdb','./test.pdb'):
unitcell = molecule.unitcell
p
Hi, I used pybel to read a pdb file and try to print out the unitcell
matrix, but i can not print the contents of it.
say :
from pybel import *
for molecule in readfile('pdb','./CONTCAR.pdb'):
unitcell = molecule.unitcell
print unitcell.GetCellMatrix()
|..>
Hi, Openbabeler,
I am using pybel as following :
for molecule in readfile('pbd','./CONTCAR.pbd'):
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