Create configs/gen_fbdd_v1.yaml

configs/gen_fbdd_v1.yaml

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+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