On 08/20/2013 12:32 PM, Noel O'Boyle wrote:
> I usually use grep too, but I understand what you're saying - it's a
> common task we should automate (e.g. "-ocount"). In the meanwhile, you
> could speed it up quite a bit by turning off some of the perception,
> i.e. -aT (read title only).
python:
c
Hi there,
I'm using OpenBabel in a Python script, and I created several OBMol
objects that I would like to organize into an OBReaction object.
However, I am getting the following TypeError:
obm = ob.OBMol()
obcsvg = ob.OBConversion()
obcsvg.SetInAndOutFormats("xyz","svg")
obcsvg.ReadFile(obm,
I usually use grep too, but I understand what you're saying - it's a
common task we should automate (e.g. "-ocount"). In the meanwhile, you
could speed it up quite a bit by turning off some of the perception,
i.e. -aT (read title only).
- Noel
On 18 August 2013 07:35, Chris Swain wrote:
> Hi,
>
OB is 32-bit, and so you need to install 32-bit Python. (Note to self:
put this in the docs)
- Noel
On 15 August 2013 12:37, Markus Birkenmeier
wrote:
> Hi all,
>
> I have a question concerning the installation of OpenBabel
> python bindings on my system (Windows 7 64 bit, Python
> 2.7.5 64 bit)
That's strange. Try reinstalling the GUI and restarting your computer.
If it still doesn't work, you should add the Open Babel install
directory to the front of the PATH manually. Google how to do this for
your particular operating system (and be careful when editing the
PATH).
- Noel
On 19 Augu
"obabel -H sdf" gives the sdf options. Does "-s" do what you want? It
seems to do it in the development version, but maybe not in the latest
release...?
- Noel
On 19 August 2013 10:03, Giovanni Cincilla wrote:
> Hello everybody,
>
> When a canonical SMILES is generated from a 2D structure (sdf
