Institut für biologische und chemische Informatik
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- Chemistry Development Kit, CDK, Molecule fragmentation, In silico fragmentation, Scaffolds, Functional groups, Glycosidic moieties, Rich client, Graphical user interface, GUI (1)
- Clustering (1)
- DECIMER (1)
- Deep Learning (1)
- Dissipative particle dynamics, DPD, Surfactant, Bilayer, Lamellar, Simulation, Mesoscopic (1)
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.