openff.interchange
A project (and object) for storing, manipulating, and converting molecular mechanics data.
Classes
A object for storing, manipulating, and converting molecular mechanics data.
Modules
Classes used by multiple modules. |
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Components comprising Interchange objects. |
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Commonly-used constants. |
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Functions for running energy evluations with molecular simulation engines. |
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Custom exceptions used in Interchange. |
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Foyer compatibility. |
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The interoperability layer of the Interchange project. |
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Custom Pydantic models. |
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Operations on and related to Interchange objects. |
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Collections for custom SMIRNOFF handlers. |
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The interface between Interchange and SMIRNOFF objects. |
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Custom warnings used in Interchange. |