Using the Datamol package, the model receives a SMILE as input, then goes through a process of sanitizing and standardization of the molecule to generate four outputs: Canonical SMILES, SELFIES, InChI and InChIKey
- EOS model ID:
eos7qga - Slug:
datamol-smiles2canonical
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Compound - Output Type:
String - Output Shape:
Matrix - Interpretation: Compound represented in its canonical SMILES, SELFIES, InChI and InChIKey forms
- Publication
- Source Code
- Ersilia contributor: carcablop
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 Apache-2.0 license.
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