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README.md

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This section of the repository contains caffe model files that are usable with GNINA

Breakdown of the different sub-directories

  • acs2018 -- The models and atom maps used in 2018 Fall ACS National Meeting poster. Included here is Default2017, Default2018, HiRes Affinity, and HiRes Pose.
  • affinity -- Legacy models that started the affinity prediction task
  • crossdocked_paper -- The models and atom maps used in our CrossDocked2020 paper. Included is Default2017, Default2018, HiRes Affinity, HiRes Pose, and Dense.
  • data -- Directory containing the raw data used for training and evaluating models.
  • refmodel3 -- Legacy model. It does not support affinity prediction.