The Morgan Fingerprints are one of the most widely used molecular representations. They are circular representations (from an atom,search the atoms around with a radius n) and can have thousands of features. This implementation uses the RDKit package and is done with radius 3 and 2048 dimensions,providing a binary vector as output. For Morgan counts, see eos5axz.
- EOS model ID:
eos4wt0 - Slug:
morgan-fps
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Descriptor - Output Type:
Integer - Output Shape:
List - Interpretation: Binary vector representing the SMILES
- Publication
- Source Code
- Ersilia contributor: GemmaTuron
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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