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.
Advertising
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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