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ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
image/svg+xml art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos Open Access logo, converted into svg, designed by PLoS. This version with transparent background. http://commons.wikimedia.org/wiki/File:Open_Access_logo_PLoS_white.svg art designer at PLoS, modified by Wikipedia users Nina, Beao, JakobVoss, and AnonMoos http://www.plos.org/
ZENODO
Dataset . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
ZENODO
Dataset . 2025
License: CC BY
Data sources: Datacite
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Claim

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

Research datakeyboard_double_arrow_right Dataset 29 Jan 2025 English Publisher:Zenodo
Authors: Duigou, Thomas; Meyer, Philippe; Gricourt, Guillaume; Faulon, Jean-Loup;

doi: 10.5281/zenodo.15682264 , 10.5281/zenodo.14760992 , 10.5281/zenodo.14760991

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

Abstract

Files utilized and produced within the molecule-signature project: alphabets.zip: Alphabets of molecule signatures built from MetaNetX, eMolecules and ChEMBL datasets.zip: Datasets from MetaNetX, eMolecules, DrugBank and MolForge used to build alphabets, train generative models, and evaluate methods. 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.

Related Organizations
Keywords

Molecule Enumeration, Generative Model, Molecule Signature, Molecule Fingerprint

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
0
Average
Average
Average
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