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optimization is not executed in SchNetPreprocessor #287

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corochann opened this issue Dec 17, 2018 · 0 comments

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corochann commented Dec 17, 2018

TODO

addHs before EmbedMolecule
check option of EmbedMolecule
execute UFF or MMFF optimization

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About atoms 3D geometry and distance matrix for QM9 dataset #341

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