pkasolver
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mayrf
toolkit for prediction pKa values of small molecules via graph convolutional networks
Hello, I've noticed that [Dimorphite-DL is called via `subprocess`](https://github.com/mayrf/pkasolver/blob/main/pkasolver/query.py#L176), although it is a python script and can probably be called directly as an imported package, which should be more efficient....
Hi, I've been trying to run pka solver (calculate microstates function) on a fairly large dataset of compounds (>1000). Unfortunately, it seems the function simply stops running after a while....
KeyError: 'GIN_p.convs.0.nn.lins.0.weight' i am using the the notebook provided, it errors out protonation_states = calculate_microstate_pka_values(mol, only_dimorphite=True) Not sure there seems to be a mismatch with the model provided and the...
Hello, developer @mayrf I just run [pka_prediction.ipynb](https://colab.research.google.com/github/mayrf/pkasolver/blob/main/notebooks/pka_prediction.ipynb) on Google Colab. But I got different result with your original version. Can you tell me more document for how to use this...
