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Conda build recipe for the rdkit
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Cannot import rdEHTTools #82

Closed ChayaSt closed 4 years ago

ChayaSt commented 4 years ago

According to this blog post, 2019.03 RDKit release conda package has EHT integration. I installed RDKit version 2019.03.4 using conda but cannot import rdEHTTools

2019.03.4
Thu Oct 10 11:08:44 2019
---------------------------------------------------------------------------
ImportError                               Traceback (most recent call last)
<ipython-input-2-4d87bc54f7ec> in <module>
     18 
     19 # this is the package including the connection to YAeHMOP
---> 20 from rdkit.Chem import rdEHTTools
     21 from rdkit.Chem import AllChem
     22 

ImportError: cannot import name 'rdEHTTools' from 'rdkit.Chem' (/Users/sternc1/anaconda3/envs/rd-test/lib/python3.7/site-packages/rdkit/Chem/__init__.py)

Do I need to install it separately or enable it in some way?

greglandrum commented 4 years ago

I can't reproduce this:

(py37_rdkit) glandrum@otter:~$ conda list | grep rdkit
# packages in environment at /other_linux/home/glandrum/anaconda3/envs/py37_rdkit:
rdkit                     2019.03.4.0      py37hc20afe1_1    rdkit
(py37_rdkit) glandrum@otter:~$ python -c 'from rdkit.Chem import rdEHTTools'

Did you install the rdkit from the rdkit channel or from conda-forge? The conda list command above shows the answer to that.

ChayaSt commented 4 years ago

I installed it from conda forge. When installed from the rdkit channel it works.

Thank you.