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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

corochann mentioned this issue

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

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