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hesther / espsim

Scoring of shape and ESP similarity with RDKit
MIT License
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ML partial charges #24

Open Mirrty opened 2 years ago

Mirrty commented 2 years ago

Hello @hesther, thank you for this nice tool! I would like to try ML-based charges, but it doesn't work for me:

752 if train_args.features_scaling != predict_args.features_scaling:
    753     raise ValueError('If scaling of the additional features was done during training, the '
    754                      'same must be done during prediction.')
    756 # If atom descriptors were used during training, they must be used when predicting and vice-versa

AttributeError: 'Namespace' object has no attribute 'features_scaling'

Am I missing some reqirements? Thank you++

adambaskerville commented 2 years ago

I ran into a similar issue. In my case I found that the chemprop-atom-bond package had not installed properly. Try this:

pip install git+https://github.com/hesther/chemprop-atom-bond.git

hesther commented 2 years ago

Hi @Mirrty , sorry for the late reply, I am currently on maternal leave and can only check the repo at very irregular intervals. Thanks @adambaskerville for stepping in, you are right, it looks like something went wrong when installing the chemprop-atom-bond package, and reinstalling it should solve the problem. Let me know if it doesn't!