ModuleNotFoundError: No module named 'rdkit.Contrib'

[sayred1]

Description:
I installed rdkit using conda and can activate my environment just fine.

• RDKit Version: 2018.09.1
• Platform: MacOS

I am attempting to run already existing code that makes use of the contrib module, however, the import below won't work for me. I get the following error:
ModuleNotFoundError: No module named 'rdkit.Contrib'

import rdkit
from rdkit.Contrib.SA_Score.sascorer import calculateScore

[iwatobipen]

Hi Dean, I think rdkit can not load Contrib directly, so I should append the path to sys.path. Example is below. from rdkit import Chem from rdkit.Chem import RDConfig import os import sys sys.path.append(os.path.join(RDConfig.RDContribDir, 'SA_Score')) # now you can import sascore! import sascorer mol = Chem.MolFromSmiles('NC(=O)c1ccccc1') s = sascorer.calculateScore(mol) s

Out[12]: 1.1592175456870955

I will be happy if the code will help you. Kind regards, Taka 2019年2月17日(日) 4:39 Dean Lewis Sayre Jr. <[email protected]>:

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*Description:* I installed rdkit using conda and can activate my environment just fine. - RDKit Version: 2018.09.1 - Platform: MacOS I am attempting to run already existing code that makes use of the contrib module, however, the import below won't work for me. I get the following error: ModuleNotFoundError: No module named 'rdkit.Contrib' import rdkit from rdkit.Contrib.SA_Score.sascorer import calculateScore — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#2279>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ABBrY_ky8exobzfONXQpNhlZQAOssEIuks5vOF6OgaJpZM4a_J5t> .

[sayred1]

@iwatobipen worked like a charm! I am curious about something though. Why can't one directly import Contrib ('from rdkit import Contrib') as Chem is imported ('from rdkit import Chem')?

[iwatobipen]

That sounds good! Thank you for your prompt reply. From readme of rdkit, Contrib folder with useful community-contributed software harnessing the power of the RDKit. So I think the folder is just contribution of rdkit and not main class of rdkit. 2019年2月17日(日) 9:29 Dean Lewis Sayre Jr. <[email protected]>:

…

@iwatobipen <https://github.com/iwatobipen> worked like a charm! I am curious about something though. Why can't one directly import Contrib ('from rdkit import Contrib') as Chem is imported ('from rdkit import Chem')? — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#2279 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/ABBrY6DZNtT9xGN53deQCiNqNDHOYAvKks5vOKJ3gaJpZM4a_J5t> .

[greglandrum]

@iwatobipen is completely right here. The contrib modules aren’t generally as well tested and aren’t “supported” per se, so they aren’t automatically made available on PYTHONPATH

[sayred1]

@iwatobipen @greglandrum, thank you both for your quick help, cheers!