CoPriNet has been trained on 2D graph representations of small molecules with their associated price in the Mcule catalog. The predicted price provides a better overview of the compound availability than standard synthetic accessibility scores or retrosynthesis tools. The Mcule catalog is proprietary but the trained model as well as the test dataset (100K) are publicly available.
- EOS model ID:
eos7a45 - Slug:
coprinet-molecule-price
- Input:
Compound - Input Shape:
Single - Task:
Regression - Output:
Other value - Output Type:
Float - Output Shape:
Single - Interpretation: Price value prediction
- Publication
- Source Code
- Ersilia contributor: anamika-yadav99
If you use this model, please cite the original authors of the model and the Ersilia Model Hub.
This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a MIT license.
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