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
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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The interoperability layer of the Interchange project. |
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Custom Pydantic models. |
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Custom models for dealing with unit-bearing quantities in a Pydantic-compatible manner. |