openff.nagl
A toolkit for the generation of neural network models for predicting molecule properties.
Modules
Atom and bond features for GNN models. |
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Structures for managing molecule graphs |
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Components for constructing and processing GNN models |
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Classes to handle storage of labelled data for training |
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Extensions of the OpenFF Toolkit ToolkitWrappers for use with NAGL. |
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Assorted utilities, including resonance structure generation |
Classes
A model that applies a graph convolutional step followed by pooling and readout steps. |