espaloma
Contents:
Installation
Deploy espaloma 0.3.2 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.graphs.deploy
espaloma.graphs.graph
espaloma.graphs.legacy_force_field
espaloma.graphs.utils
espaloma.graphs.utils.offmol_indices
espaloma.graphs.utils.read_heterogeneous_graph
espaloma.graphs.utils.read_homogeneous_graph
espaloma.graphs.utils.regenerate_impropers
espaloma.data
espaloma
API Documentation
espaloma.graphs
espaloma.graphs.utils
espaloma.graphs.utils.offmol_indices
espaloma.graphs.utils.offmol_indices.atom_indices
View page source
espaloma.graphs.utils.offmol_indices.atom_indices
espaloma.graphs.utils.offmol_indices.
atom_indices
(
offmol
:
Molecule
)
→
ndarray
[source]