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