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CDDLeiden / QSPRpred

A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
https://cddleiden.github.io/QSPRpred/docs/
MIT License
51 stars 7 forks source link

"sanitize_smiles" not defined #1

Closed zemanet2020 closed 1 year ago

zemanet2020 commented 1 year ago

"sanitize_smiles" is called in predict_CLI.py, but this function is not defined in data/utils/smiles_standardization.py or anywhere.

martin-sicho commented 1 year ago

Hi, very sorry for the late reply! Can you try in the new snapshot? You can install it like this:

pip install git+https://github.com/CDDLeiden/QSPRPred.git@v2.0.0.dev1

The problem should be fixed there.

martin-sicho commented 1 year ago

Closed for inactivity. Let us know if you still need help.