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Saving the trained Neural Net to models/multi_sparse_1/DeepNeuralNetParameters.npz
Traceback (most recent call last):
File "DeepNeuralNetTrain.py", line 555, in
main()
File "DeepNeuralNet…
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Hi,
When I train the qsar model, after running "python3 process_generated_data.py", there is a lot of messages saying " Can't kekulize mol. Unkekulized atoms: ..." and "SMILES Parse Error: unclosed …
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So far we have PA-VAE up until 11340 drugs (see #1 ). The models are qsar-tested on 500 test samples.
- Aug 16 10:34 averaged_metrics_for_zinc_paired_encoder2_252_to_11340_test_size_500.npy
For S…
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**Summary !!!**
- **BioModel Name**: Sun2017 - predictive and interpretable models for PAMPA permeability 7.
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata Comments**:
…
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Hi MolBERT team,
First of all thank you for releasing this repository and providing the scripts to reproduce your paper,
it is deeply appreciated!
I have an issue reproducing the QSAR results f…
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How should i use this model to evaluate active or inactive molecules using smiles?
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Train the SAE and PAE using Fingerprints instead of SMILES.
- Attempt 1: Train with the initial experiment setup using Morgan fingerprint.
- Required modification: Change the first and last layer t…
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# OECD QSAR ToolBox
https://www.oecd.org/chemicalsafety/risk-assessment/oecd-qsar-toolbox.htm
Desktop tool to download from: https://qsartoolbox.org/download/
* Does the service require a log…
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We have a class for calculated descriptors (https://bioportal.bioontology.org/ontologies/ENM/?p=classes&conceptid=http%3A%2F%2Fpurl.enanomapper.org%2Fonto%2FENM_8000031). However, not all calculated d…
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Get rate constants / half-lives from EPI Suite!
Kurt has added this feature to the EPI wrapper, now the frontend needs updates.
See document: AddingQSARtoCTS_031621.docx