polymerist.mdtools.openfftools.partialcharge

Tools for systematizing the assignment of partial charges to OpenFF Molecules

Submodules

• polymerist.mdtools.openfftools.partialcharge.molchargers
• polymerist.mdtools.openfftools.partialcharge.rescharge

Attributes

CHARGE_METHODS_BY_TOOLKIT
TOOLKITS_BY_CHARGE_METHOD

Package Contents

polymerist.mdtools.openfftools.partialcharge.CHARGE_METHODS_BY_TOOLKIT: dict[type[openff.toolkit.utils.base_wrapper.ToolkitWrapper], list[str]]

polymerist.mdtools.openfftools.partialcharge.TOOLKITS_BY_CHARGE_METHOD