RegularizedComputePartialCharges

class openff.nagl.nn.RegularizedComputePartialCharges(*args, **kwargs)[source]

Bases: PostprocessLayer

Maps a set of initial charges, atomic electronegativity, and hardness parameters to partial charges.

This is a modification of the ComputePartialCharges.

References

1. Gilson, Michael K.; Gilson, Hillary S.R.; Potter, Michael J. “Fast assignment of accurate partial atomic charges: an electronegativity equalization method that accounts for alternate resonance forms.” Journal of Chemical Information and Computer Sciences 43.6 (2003): 1982-1997.

2. Wang, Yuanqing; Fass, Josh; Stern, Chaya D.; Luo, Kun; Chodera, John D. “Graph Nets for Partial Charge Prediction.” arXiv:1909.07903 [physics.comp-ph]

Methods

forward

Returns the post-processed input vector.

Attributes

n_features

name

training

forward(molecule: DGLMolecule | DGLMoleculeBatch, inputs: Tensor) → Tensor[source]

Returns the post-processed input vector.

n_features: ClassVar[int] = 3
name: ClassVar[str] = 'regularized_compute_partial_charges'