Avalon is a path-based substructure key fingerprint (1024 bits), developed for substructure screen-out when searching. It is part of the Avalon Chemoinformatics Toolkit and has also been implemented as an external RDKit tool.
- EOS model ID:
eos8h6g - Slug:
avalon
- Input:
Compound - Input Shape:
Single - Task:
Regression - Output:
Descriptor - Output Type:
Integer - Output Shape:
List - Interpretation: Bitvector representation of a molecule
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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 BSD-3.0 license.
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