openff.bespokefit
BespokeFit: Creating bespoke parameters for individual molecules.
Modules
Exceptions for BespokeFit |
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Tools for executing workflows |
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Support for molecular fragmentation |
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Optimizes force field parameters to fit some ground truth data |
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Pydantic models and schemas used internally |
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Tools, methods and types used throughout BespokeFit |
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End-to-end workflows for producing a BespokeFit parameter set |