I can't comment on the anaconda parts, but maybe Maciek can...
Regarding pip, apologies, we're in the middle of releasing OB 2.4.1 and I
haven't yet updated the "pip install" parts which need to be in synch with
the OB install. Give me until Monday and it should be fine.
Regarding uninstall, pip is lying. I guess it's a pip bug, but it doesn't
uninstall when the pip package is a wheel. If you go to your site-packages
directory you will see several openbabel files - I don't know if this is
the problem though.
- Noel
On 14 Oct 2016 8:41 p.m., "Richard Marchese Robinson" <
rmarcheserobin...@gmail.com> wrote:
> Hi,
>
> I've been encountering difficulties getting Pybel to install for Anaconda.
>
> I would be grateful for any assistance you have time to provide.
>
> I managed to install Pybel via the following command:
> conda install -c openbabel openbabel=2.4.1
> [based on https://anaconda.org/openbabel/openbabel]
>
> However, it seems 'inchi' is not a recognised format, as shown below, even
> though - when working with Pybel version 1.8 with Python 2.7.5 (vanilla
> Python installation) - the following sequence of commands worked without
> error.
>
> ========================================
> Python 2.7.12 |Anaconda 4.0.0 (32-bit)| (default, Jun 29 2016, 11:42:13)
> [MSC v.1500 32 bit (Intel)] on win32
> Type "help", "copyright", "credits" or "license" for more information.
> Anaconda is brought to you by Continuum Analytics.
> Please check out: http://continuum.io/thanks and https://anaconda.org
> >>> import pybel
> >>> mol = pybel.readstring('smi','c1ccccc1')
> >>> mol.write('inchi')
> Traceback (most recent call last):
> File "<stdin>", line 1, in <module>
> File "C:\Anaconda2\lib\site-packages\pybel.py", line 527, in write
> format)
> ValueError: inchi is not a recognised Open Babel format
> =========================================
>
> Please note that I did previously try getting Pybel via the PyPi openbabel
> package [pip install openbabel], for which import pybel failed with the
> message ["ImportError: DLL load failed: The specified procedure could not
> be found."]. I do hope I have not created a mess. However, as "pip
> uninstall openbabel" reported "Cannot uninstall requirement openbabel, not
> installed", I believe the old PyPi installation was cleared up?
>
>
> Best regards,
>
> Richard
>
>
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