Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Error module 'rdkit.Chem' has no attribute 'MolFromSimles' #10

Open
nghiencuuthuoc opened this issue Aug 22, 2021 · 4 comments
Open

Error module 'rdkit.Chem' has no attribute 'MolFromSimles' #10

nghiencuuthuoc opened this issue Aug 22, 2021 · 4 comments

Comments

@nghiencuuthuoc
Copy link

With rdkit 2021.03.4
Error in file environ.py,

385     data = df.drop(test.index)
386 

--> 387 test_x = utils.Predictor.calc_fp([Chem.MolFromSimles(mol) for mol in test.index])
388 data_x = utils.Predictor.calc_fp([Chem.MolFromSimles(mol) for mol in data.index])
389 out = 'output/single/%s_%s_%s' % (alg, 'REG' if reg else 'CLS', feat)

AttributeError: module 'rdkit.Chem' has no attribute 'MolFromSimles'

Change code "Chem.MolFromSimles" to "AllChem.MolFromSmiles"

@XuhanLiu
Copy link
Owner

I am afraid that you have to downgrade the version of RDKit. Because in the previous version, I always use Chem but not Allchem module to invoke MolFromSmiles().

@queliyong
Copy link

I am afraid that you have to downgrade the version of RDKit. Because in the previous version, I always use Chem but not Allchem module to invoke MolFromSmiles().

but it appears the same error, my rdkit version is 2020.03.

@queliyong
Copy link

hahahah, MolFromSmiles() spelled wrong in the enrivon.py

@XuhanLiu
Copy link
Owner

XuhanLiu commented Nov 5, 2021

PyCharm did no remind me of this error. I have changed in the "environ.py". Thank you very much!

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

3 participants