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DECIMER - Hand-drawn molecule images dataset

  • The translation of images of chemical structures into machine-readable representations of the depicted molecules is known as optical chemical structure recognition (OCSR). There has been a lot of progress over the last three decades in this field, but the development of systems for the recognition of complex hand-drawn structure depictions is still at the beginning. Currently, there is no data for the systematic evaluation of OCSR methods on hand-drawn structures available. Here we present DECIMER - Hand-drawn molecule images, a standardised, openly available benchmark dataset of 5088 hand-drawn depictions of diversely picked chemical structures. Every structure depiction in the dataset is mapped to a machine-readable representation of the underlying molecule. The dataset is openly available and published under the CC-BY 4.0 licence which applies very few limitations. We hope that it will contribute to the further development of the field.

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Author:Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan
Document Type:Preprint
Date of Publication (online):2022/04/13
Publishing Institution:Westfälische Hochschule Gelsenkirchen Bocholt Recklinghausen
Release Date:2022/12/21
Tag:Chemical structure depictions; Deep learning; Hand-drawn images; Molecule images; OCSR; Optical Chemical Structure Recognition
Departments / faculties:Institute / Institut für biologische und chemische Informatik
Licence (German):License LogoEs gilt das Urheberrechtsgesetz

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