OverviewΒΆ

molcharge uses the -method flag to determine what method to use to generate partial charges. Some methods can be applied to 2D input structures, others require 3D input structures; for the latter the run will fail if a 3D structure is not provided. Hydrogens will be sprouted on the molecules if they are not present already.

With default parameters, molcharge will sprout explicit hydrogens and assign MMFF94 partial charges.