configs/gen_fbdd_v1.yaml

score_ckpt: resources/checkpoints/DiffDock/score_model/best_ema_inference_epoch_model.pt
confidence_ckpt: resources/checkpoints/DiffDock/confidence_model/best_model_epoch75.pt
docking_batch_size: 20
#confidence_model_dir: ./workdir/v1.1/confidence_model
different_schedules: false
inf_sched_alpha: 1
inf_sched_beta: 1
inference_steps: 20
initial_noise_std_proportion: 1.4601642460337794
limit_failures: 5
#model_dir: ./workdir/v1.1/score_model
#comment
no_final_step_noise: true
no_model: false
no_random: false
no_random_pocket: false
ode: false
old_filtering_model: true
old_score_model: false
resample_rdkit: false
samples_per_complex: 10
sigma_schedule: expbeta
temp_psi_rot: 0.9022615585677628
temp_psi_tor: 0.5946212391366862
temp_psi_tr: 0.727287304570729
temp_sampling_rot: 2.06391612594481
temp_sampling_tor: 7.044261621607846
temp_sampling_tr: 1.170050527854316
temp_sigma_data_rot: 0.7464326999906034
temp_sigma_data_tor: 0.6943254174849822
temp_sigma_data_tr: 0.9299802531572672

rmsd_threshold: 1.5

linker_ckpt:
  pocket_full: resources/checkpoints/DiffLinker/pockets_difflinker_full_no_anchors_fc_pdb_excluded.ckpt
  pocket_bb: resources/checkpoints/DiffLinker/pockets_difflinker_backbone.ckpt
  geom: resources/checkpoints/DiffLinker/geom_difflinker.ckpt
size_ckpt: resources/checkpoints/DiffLinker/geom_size_gnn.ckpt
linker_condition: 'none'  # pocket
linker_batch_size: 64
linker_steps: 1000