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Published 20 hours ago • verified publisher icon chainer

optimization is not executed in SchNetPreprocessor

Open corochann opened this issue 5 years ago • 0 comments

TODO

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

corochann avatar Dec 17 '18 06:12 corochann