espaloma

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.mm
    • espaloma.nn
    • espaloma.graphs
    • espaloma.data
      • espaloma.data.collection
      • espaloma.data.dataset
      • espaloma.data.md
      • espaloma.data.md17_utils
      • espaloma.data.normalize
      • espaloma.data.qcarchive_utils
      • espaloma.data.utils
espaloma
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espaloma.data

Handles the dataset and collections of espaloma.

Modules

espaloma.data.collection

espaloma.data.dataset

espaloma.data.md

espaloma.data.md17_utils

espaloma.data.normalize

espaloma.data.qcarchive_utils

espaloma.data.utils

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© Copyright 2020, Yuanqing Wang @ choderalab // MSKCC..

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