openff.recharge
openff-recharge An automated framework for generating optimized partial charges for molecules.
Modules
Generate partial charges, charge corrections and virtual sites for molecules |
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Generate reasonable 3D conformers for molecules |
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Helpers for generating ESP and electric field data using external tools |
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Generate 3D grids of coordinates around molecules |
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Objective functions for training against ESP and electric field data |
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Helpful utilities used and exposed by the framework |