ersilia-os / eos24ci

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DrugTax: Drug taxonomy

DrugTax takes SMILES inputs and classifies the molecule according to their taxonomy, organic or inorganic kingdom and their subclasses, using a 0/1 binary classification for each one. It generates a vector of 163 features including the taxonomy classification and other key information such as number of carbons, nitrogens… These vectors can be used for subsequent molecular representation in chemoinformatic pipelines.

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If you use this model, please cite the original authors of the model and the Ersilia Model Hub.

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This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a GPL-3.0 license.

Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.

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The Ersilia Open Source Initiative is a Non Profit Organization (1192266) with the mission is to equip labs, universities and clinics in LMIC with AI/ML tools for infectious disease research.

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