zhentg / models

Trained caffe models

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.