[cclib-users] Possible bug in cclib2biopython.py

[Ramon C. <rc...@iq...>]

Dear cclib developers,
I was trying to export my coordinates to Biopython and when using the
makebiopython function, I got an error. After reading the Atom function in
Biopython, I changed line 36 of cclib2biopython.py
from:
bioatoms.append(Atom(pt.element[atomno], coords, 0, 0, 0, 0, 0))
to:
bioatoms.append(Atom(pt.element[atomno], coords, 0, 1, ' ', ' ',
pt.element[atomno]))

Now it works. I am using Biopython version 1.60.
Hope this helps,
Ramon