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
»
espaloma.graphs.utils.read_homogeneous_graph.from_rdkit_mol
View page source
espaloma.graphs.utils.read_homogeneous_graph.from_rdkit_mol
espaloma.graphs.utils.read_homogeneous_graph.
from_rdkit_mol
(
mol
,
use_fp
=
True
)
[source]