Thanks for the rapid response.

I deleted the earlier result of my attempt to install RDKit and reinstalled it with the -c switch.


All is now well!.

On 08/17/2017 08:33 AM, Michal Krompiec wrote:
Dear Stephen,
You have installed RDKit in the environment my-rdkit-env, you need to
activate the environment in order to use it (btw, it seems that you
installed it in "mr-rdkit-env").
But you can also install RDKit in the default environment: conda install
rdkit -c rdkit

Best wishes,
Michal

On 17 August 2017 at 13:00, Stephen P. Molnar <s.mol...@sbcglobal.net
<mailto:s.mol...@sbcglobal.net>> wrote:

    I have installed Spyder3.2.1 in the current version of Miniconda3 on
    my Debian v-9.1.0 64 bit Linux platform.  Spyder is performing well,
    but I am having difficulty installing the RDKit.

    I followed the directions in the RDKit_Docs_current.pdf"

    How to install RDKit with Conda
    Creating a new conda environment with the RDKit installed using
    these packages requires one single command similar
    to the following::
    $ conda create -c rdkit -n my-rdkit-env rdkit
    Finally, the new environment must be activated, so that the
    corresponding python interpreter becomes available in the
    same shell:
    $ source activate my-rdkit-env

    There were no warning or error messages during the installation, but
    when I attempt running a simple Python script:

    #!/usr/bin/env python3
    # -*- coding: utf-8 -*-
    """
    Created on Tue Aug 15 11:41:24 2017

    @author: comp
    """

    from __future__ import print_function
    from rdkit import Chem

    m = Chem.MolFromSmiles('Cc1ccccc1')
    m

    I get:

    IPython 6.1.0 -- An enhanced Interactive Python.

    runfile('/home/comp/Apps/Python/untitled0.py',
    wdir='/home/comp/Apps/Python')
    Traceback (most recent call last):

       File "<ipython-input-1-3842c59475d8>", line 1, in <module>
         runfile('/home/comp/Apps/Python/untitled0.py',
    wdir='/home/comp/Apps/Python')

       File
    
"/home/comp/Apps/miniconda3/lib/python3.6/site-packages/spyder/utils/site/sitecustomize.py",
    line 688, in runfile
         execfile(filename, namespace)

       File
    
"/home/comp/Apps/miniconda3/lib/python3.6/site-packages/spyder/utils/site/sitecustomize.py",
    line 101, in execfile
         exec(compile(f.read(), filename, 'exec'), namespace)

       File "/home/comp/Apps/Python/untitled0.py", line 10, in <module>
         from rdkit import Chem

    ModuleNotFoundError: No module named 'rdkit'

    RDKit is installed in ~/miniconda3/envs/mr-rdkit-env

    Unfortunately, I have no clue as to what the problem(s) may be,
    assistance will be much appreciated.

    Thanks in advance.
    --
    Stephen P. Molnar, Ph.D.                Life is a fuzzy set
    www.molecular-modeling.net <http://www.molecular-modeling.net>
             Stochastic and multivariate
    (614)312-7528 <tel:%28614%29312-7528> (c)
    Skype: smolnar1

    
------------------------------------------------------------------------------
    Check out the vibrant tech community on one of the world's most
    engaging tech sites, Slashdot.org! http://sdm.link/slashdot
    _______________________________________________
    Rdkit-discuss mailing list
    Rdkit-discuss@lists.sourceforge.net
    <mailto:Rdkit-discuss@lists.sourceforge.net>
    https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
    <https://lists.sourceforge.net/lists/listinfo/rdkit-discuss>




--
Stephen P. Molnar, Ph.D.                Life is a fuzzy set
www.molecular-modeling.net              Stochastic and multivariate
(614)312-7528 (c)
Skype: smolnar1

------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss

Reply via email to