Datasets, alphabets and models from paper 'Reverse Engineering Molecules from Fingerprints through Deterministic Enumeration and Generative Models.

DOI10.5281/zenodo.14760992Zenodo14760992MaRDI QIDQ6711273FDOQ6711273

Dataset published at Zenodo repository.

Guillaume Gricourt, Thomas Duigou, Philippe Meyer, Jean-Loup Faulon

Publication date: 29 January 2025

Copyright license: Creative Commons Attribution 4.0 International

Description

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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