Datasets, alphabets and models from paper 'Reverse Engineering Molecules from Fingerprints through Deterministic Enumeration and Generative Models. (Q6711273)
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Dataset published at Zenodo repository.
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| English | Datasets, alphabets and models from paper 'Reverse Engineering Molecules from Fingerprints through Deterministic Enumeration and Generative Models. |
Dataset published at Zenodo repository. |
Statements
Files utilized and produced within the molecule-signature project: alphabets.zip: Alphabets of molecule signatures. datasets.zip: Datasets from MetaNetX, eMolecules, and DrugBank used to build alphabets and train the generative models. models.zip: PyTorch/Lightning models and SentencePiece tokenization models for decoding SMILES from ECFP. See embedded README.md files and the publication for in depth details.
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29 January 2025
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1.0.0
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