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Hi,
I m trying to train a QSAR model some GNNs. But what I have is a list of molecular SMILES and the corresponding labels, for example:
```
x = ['CCCC', 'CCCO', 'CCCN' ...]
y = [1,1,0, ...]
…
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### Summary
Hello,
This is a public issue for a virtual daily stand-up. We will use this to briefly share the tasks of the day and the challenges and advances made, so that we can ensure smooth su…
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Hi,
I tried to run a simple classification (multi-class) by NN, but I got this error:
['./content/NN/data_ready_to_model/NN_ecfp_scaffold_classification/d99d3881-b8d7-444c-b11d-15a067a4c7dc/mode…
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Hi thanks for the sharing the code and workflow . Could you share how to use the ChEMBL_1M Atom model on the regression task to predict new molecules ? I am getting a vocab kind of error at my end on …
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### Model Name
PredMS: human liver microsomal stability
### Model Description
PredMS classifies compounds as metabolically stable (≥50% remaining at 30 min) or unstable (
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### Model Title
Cyp3a4 (TDC dataset)
### Publication
Hello @cee-tech21!
As part of your Outreachy contribution, we have assigned you the dataset "cyp3a4" from the Therapeutics Data Commons to tr…
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When I run the KlekotaRoth descriptor the run is not finishing, even though I get the results normally.
Interrupting the run I get this log:
```
KeyboardInterrupt
-----------------------------…
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### Model Title
BBB (TDC dataset)
### Publication
Hello @sayantani11 !
As part of your Outreachy contribution, we have assigned you the dataset "BBB" from the Therapeutics Data Commons to try an…
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### Model Title
DILI (TDC Dataset)
### Publication
Hello @DhanshreeA!
As part of your Outreachy contribution, we have assigned you the dataset "DILI" from the Therapeutics Data Commons to try an…
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Hello, anyone can help me? I meet this error when I try to run qsar_multi_json
results/dense/2021_05_25_qsar_olea_hyperopt_seed_1/halogenase_NaBr_binary/linear/22e7a0cd6f69ac7006eefd353b2be9f9/2021_0…