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settings in training.yml #21

@Samuel-gwb

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@Samuel-gwb

Great work!
@guanjq a couple of questions:

  1. in provided training.yml, the ligand_atom_mode is "add_aromatic" and random_rot "False". Are these settings of the provided pretrained model?
  2. Have you tried "full" and "True", respectively? And will "full" and "True" lead to better effect?

#############
data:
...
transform:
ligand_atom_mode: add_aromatic
random_rot: False
##############

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