grids

Generate 3D grids of coordinates around molecules

Classes

GridGenerator

A containing methods to generate the grids upon which the electrostatic potential of a molecule will be computed.

GridSettings

alias of LatticeGridSettings

GridSettingsType

alias of Union[LatticeGridSettings, MSKGridSettings]

LatticeGridSettings

A class which encodes the settings to use when generating a lattice type grid.

MSKGridSettings

A class which encodes the settings to use when generating a standard Merz-Singh-Kollman (MSK) grid.

`GridGenerator`	A containing methods to generate the grids upon which the electrostatic potential of a molecule will be computed.
`GridSettings`	alias of `LatticeGridSettings`
`GridSettingsType`	alias of `Union`[`LatticeGridSettings`, `MSKGridSettings`]
`LatticeGridSettings`	A class which encodes the settings to use when generating a lattice type grid.
`MSKGridSettings`	A class which encodes the settings to use when generating a standard Merz-Singh-Kollman (MSK) grid.