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Hi Team,
Please share details on the timeline by which next version of the Vega plugin compatible with OECD QSAR toolbox 4.5 will be available?
Thanks in advance!
Take care!
Best regar…
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I am trying the ECHA PBT screening profiler in the OECD ToolBox and I get this type of error:
LogKow>4.5 screening pot B/vB (storage lipid)
No QSAR prediction can be done (fish BCF VEGA)
Undefine…
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Hi Saoge123,
We appriciate your valuable work and code for co-crystal prediction.
While I use the example command to run predict.py, the python code reports an error message as following. It s…
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Hi,
Thanks for your wondering work. I am wondering if I could ask some question about the error in the multi-task regression in unimol.
My label of X,Y is like:
_SMILES,TARGET_0,TARGET_1,TARG…
yxnyu updated
11 months ago
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Hi, when I run the script "python conv_qsar_fast/main/main_cv.py conv_qsar_fast/inputs/De-aq.cfg", some minor errors show up. I fixed it and then it runs normally. However, the final results are odd. …
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#Thanks Connor for publishing this project- it is a fascinating take on QSAR approaches-
I noticed that train_model in core.py assumes that all inputs are molecular tensors, so fingerprint-based mode…
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```
>>> clf = MolTrain(task='multilabel_regression', data_type='molecule', epochs=10, batch_size=96, metrics='rmse')
>>> pred = clf.fit(data = data)
2023-09-07 15:39:32 | unimol_tools/data/datascal…
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**Summary !!!**
- **BioModel Name**: Chi2019 - In Silico Prediction of PAMPA Effective Permeability Using a Two-QSAR Approach
- **BioModel Tag**: Machine learning model, Ersilia
- **Metadata …
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```python
import openml
datasets_active = openml.datasets.list_datasets(status="active")
import pandas as pd
df = pd.DataFrame(datasets_active).T
unique_versions = df.drop_duplicates(subset="name…
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Do we need to define them somewhere?