Files

• Dockerfile ()
• 1_run.py (python)
• 1_splitRun.py (python)
• 0_run.py (python)
• entrypoint_set_cpus_jupyter.sh (bash)
• count.py (python)
• settings.ini (plaintext)
• script.py (python)
• data_structs.py (python)
• settings.ini (plaintext)
• config.py (python)
• 0_run.sh (bash)
• count.py (python)
• 0_run.py (python)
• docker-compose.yml (yaml)
• utils.py (python)
• 1_run.py (python)
• 0_run.py (python)
• 0_run.py (python)
• 1_splitRun.py (python)
• vizard_logger.py (python)
• 1_augmentation ()
• prior ()
• HTS ()
• 0_get_json_mp_api ()
• 2_filter_prior_3d ()
• 3_filter_transfer_3d ()
• model.py (python)
• scoring_functions.py (python)
• transfer ()
• splitRun.py (python)
• slices.py (python)
• 2_train_sample ()
• train_prior.py (python)
• tobascco_net.py (python)
• tf_monitor.py (python)
• workflow ()
• 3_inverse ()
• workflow ()
• 4_composition_filter ()
• get_comp ()
• workflow ()
• 5_symmetry_filter_refine ()
• workflow ()
• script.py (python)
• 6_structure_dissimilarity_filter ()
• 0_save_structure_fingerprint ()
• workflow ()
• 7_EAH_prescreen ()
• ATTRIBUTION.md (markdown)
• workflow ()
• 0_run.sh (bash)
• ehull.py (python)
• 0_run.py (python)
• 0_run.py (python)
• LICENSE (plaintext)
• entrypoint_set_cpus.sh (bash)
• 0_run.py (python)
• 1_run.py (python)
• combine.py (python)
• 0_run.py (python)
• 0_run.py (python)
• 1_splitRun.py (python)
• 2_collect.py (python)
• 2_collect.py (python)
• 2_sample_HTL_model_100x.py (python)
• composition_reduced_all20.py (python)
• 0_run.py (python)
• 0_run.py (python)
• 2_collect_clean_glob_details.py (python)
• ehull.py (python)
• transfer_userinpt.py (python)
• composition_reduced_all.py (python)
• 0_run.py (python)