Prediction Steps

In the following it is shown how to predict, step by step, the hydration free energy of a new molecule, which was not used in the training dataset.

Draw and optimize the 3D structure of a molecule using MolView plugin:


For example, the phenyl formate information card is shown below:


After the 3D coordinates are saved in the local client machine, the Machine Learning engine is called as shown below:


Next step is to upload the molecule into the server as shown below (if the experimental or quantum mechanics value of the property is known, then it is entered.)


The system will show the information just entered:


Then, the final step is to call calculations (for example, of the hydration free energy):

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