quantity.property_prediction.partial_charge_prediction

quantity.property_prediction.partial_charge_prediction#

partial_charge_prediction(model=None, feature_number=1, total_charge=0.0)[source]#

Initializes a prediction of partial charges.

For a usage with or without model, see the decorator apply_model().

Parameters:

  • model (PropertyPredictor) – Model extracting particle properties. If not provided, the global and per-atom features must be pre-computed.

  • feature_number (int) – Number of the per-atom features to base the prediction on.

  • total_charge (Array) – Total charge of the system. By default, the system should be charge neutral.

Return type:

SinglePropertyPredictor

Returns:

Returns a function to predict partial charges from a molecular graph.

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