cclib-users

[cclib-users] bug in makebiopython?

[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

Re: [cclib-users] bug in makebiopython?

[Noel O'B. <bao...@gm...>]

Thanks for letting us know, Ramon. We will correct this in the next release.

- Noel

On 7 March 2013 12:31, Ramon Crehuet <rc...@iq...> wrote:
> 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
>
>
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