Contents:

Installation
Deploy espaloma 0.2.0 force field to parametrize your MM system
Atom typing recovery experiment.
Toy experiment: Molecular mechanics (MM) fitting on subsampled PhAlkEthOH dataset.
Quantum mechanics (QM) fitting experiment.
API Documentation

espaloma

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espaloma.data.normalize »
espaloma.data.normalize.NotNormalize
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espaloma.data.normalize.NotNormalize

class espaloma.data.normalize.NotNormalize[source]

Bases: espaloma.data.normalize.BaseNormalize

__init__()[source]

Methods

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