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A management system for optimising and benchmarking molecular force fields against physical property data.
The scripts, inputs, and results generated for the OpenFF Evaluator publication.
A playground for applying graph convolutional networks to molecules.
A space for testing out projects based on Bayesian methods.
This PR handles the migration over to the new openff-toolkit package name and the namespace migration such that the package will be imp…
This issues tracks the progress of migrating the openforcefield package to the new openff-toolkit and the openforcefields package to th…
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