[Rdkit-discuss] Problem Installing RDKit
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From: Stephen P. M. <s.m...@sb...> - 2017-08-17 12:01:01
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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 Stochastic and multivariate (614)312-7528 (c) Skype: smolnar1 |