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Cetane Number prediction (CNpred)

Cetane Number prediction (CNpred)
Cetane number (CN) quantifies the performance and efficiency of diesel fuels, and it is one of the criteria used to design biodiesel candidates. CNpred is the message-passing graph neural network model that predicts the CN of (bio)fuel candidates including hydrocarbons and oxygenates. Only a 2D structure or SMILES string of a molecule is needed to obtain the predicted CN of a given molecule. The code, model, and database used to develop the model are available via GitHub. The website for CN prediction is also available. [GitHub]

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