Upload folder using huggingface_hub
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- .gitattributes +78 -0
- config.yaml +559 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_0_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_100_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_101_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_102_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_103_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_104_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_105_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_106_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_107_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_108_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_109_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_10_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_110_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_111_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_112_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_113_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_114_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_115_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_116_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_117_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_118_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_119_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_11_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_120_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_121_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_122_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_123_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_124_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_125_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_126_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_127_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_128_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_129_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_12_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_130_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_131_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_132_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_133_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_134_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_135_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_136_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_137_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_138_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_139_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_13_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_140_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_141_wounresol.cif +0 -0
- dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_142_wounresol.cif +0 -0
.gitattributes
CHANGED
@@ -33,3 +33,81 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
|
|
33 |
*.zip filter=lfs diff=lfs merge=lfs -text
|
34 |
*.zst filter=lfs diff=lfs merge=lfs -text
|
35 |
*tfevents* filter=lfs diff=lfs merge=lfs -text
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
33 |
*.zip filter=lfs diff=lfs merge=lfs -text
|
34 |
*.zst filter=lfs diff=lfs merge=lfs -text
|
35 |
*tfevents* filter=lfs diff=lfs merge=lfs -text
|
36 |
+
dumps/pdb/5znj_A.pdb filter=lfs diff=lfs merge=lfs -text
|
37 |
+
dumps/pdb/6d7y_A.pdb filter=lfs diff=lfs merge=lfs -text
|
38 |
+
dumps/pdb/6d7y_B.pdb filter=lfs diff=lfs merge=lfs -text
|
39 |
+
dumps/pdb/6e7e_A.pdb filter=lfs diff=lfs merge=lfs -text
|
40 |
+
dumps/pdb/6gus_A.pdb filter=lfs diff=lfs merge=lfs -text
|
41 |
+
dumps/pdb/6h49_A.pdb filter=lfs diff=lfs merge=lfs -text
|
42 |
+
dumps/pdb/6h86_A.pdb filter=lfs diff=lfs merge=lfs -text
|
43 |
+
dumps/pdb/6iah_A.pdb filter=lfs diff=lfs merge=lfs -text
|
44 |
+
dumps/pdb/6in7_A.pdb filter=lfs diff=lfs merge=lfs -text
|
45 |
+
dumps/pdb/6j56_A.pdb filter=lfs diff=lfs merge=lfs -text
|
46 |
+
dumps/pdb/6jpt_A.pdb filter=lfs diff=lfs merge=lfs -text
|
47 |
+
dumps/pdb/6jv8_A.pdb filter=lfs diff=lfs merge=lfs -text
|
48 |
+
dumps/pdb/6jwh_A.pdb filter=lfs diff=lfs merge=lfs -text
|
49 |
+
dumps/pdb/6kty_A.pdb filter=lfs diff=lfs merge=lfs -text
|
50 |
+
dumps/pdb/6l34_A.pdb filter=lfs diff=lfs merge=lfs -text
|
51 |
+
dumps/pdb/6l3r_E.pdb filter=lfs diff=lfs merge=lfs -text
|
52 |
+
dumps/pdb/6l4l_A.pdb filter=lfs diff=lfs merge=lfs -text
|
53 |
+
dumps/pdb/6l4p_B.pdb filter=lfs diff=lfs merge=lfs -text
|
54 |
+
dumps/pdb/6l8s_A.pdb filter=lfs diff=lfs merge=lfs -text
|
55 |
+
dumps/pdb/6lrd_A.pdb filter=lfs diff=lfs merge=lfs -text
|
56 |
+
dumps/pdb/6lus_A.pdb filter=lfs diff=lfs merge=lfs -text
|
57 |
+
dumps/pdb/6ndw_B.pdb filter=lfs diff=lfs merge=lfs -text
|
58 |
+
dumps/pdb/6nl2_A.pdb filter=lfs diff=lfs merge=lfs -text
|
59 |
+
dumps/pdb/6o2v_A.pdb filter=lfs diff=lfs merge=lfs -text
|
60 |
+
dumps/pdb/6o6y_A.pdb filter=lfs diff=lfs merge=lfs -text
|
61 |
+
dumps/pdb/6odd_B.pdb filter=lfs diff=lfs merge=lfs -text
|
62 |
+
dumps/pdb/6ono_C.pdb filter=lfs diff=lfs merge=lfs -text
|
63 |
+
dumps/pdb/6ovk_R.pdb filter=lfs diff=lfs merge=lfs -text
|
64 |
+
dumps/pdb/6oz1_A.pdb filter=lfs diff=lfs merge=lfs -text
|
65 |
+
dumps/pdb/6p5h_A.pdb filter=lfs diff=lfs merge=lfs -text
|
66 |
+
dumps/pdb/6p5x_B.pdb filter=lfs diff=lfs merge=lfs -text
|
67 |
+
dumps/pdb/6pce_B.pdb filter=lfs diff=lfs merge=lfs -text
|
68 |
+
dumps/pdb/6pnv_A.pdb filter=lfs diff=lfs merge=lfs -text
|
69 |
+
dumps/pdb/6pxz_B.pdb filter=lfs diff=lfs merge=lfs -text
|
70 |
+
dumps/pdb/6q10_A.pdb filter=lfs diff=lfs merge=lfs -text
|
71 |
+
dumps/pdb/6q9c_A.pdb filter=lfs diff=lfs merge=lfs -text
|
72 |
+
dumps/pdb/6q9c_B.pdb filter=lfs diff=lfs merge=lfs -text
|
73 |
+
dumps/pdb/6qj0_A.pdb filter=lfs diff=lfs merge=lfs -text
|
74 |
+
dumps/pdb/6rrv_A.pdb filter=lfs diff=lfs merge=lfs -text
|
75 |
+
dumps/pdb/6rwt_A.pdb filter=lfs diff=lfs merge=lfs -text
|
76 |
+
dumps/pdb/6sms_A.pdb filter=lfs diff=lfs merge=lfs -text
|
77 |
+
dumps/pdb/6tgk_C.pdb filter=lfs diff=lfs merge=lfs -text
|
78 |
+
dumps/pdb/6tly_A.pdb filter=lfs diff=lfs merge=lfs -text
|
79 |
+
dumps/pdb/6uof_A.pdb filter=lfs diff=lfs merge=lfs -text
|
80 |
+
dumps/pdb/6vjg_A.pdb filter=lfs diff=lfs merge=lfs -text
|
81 |
+
dumps/pdb/6xb3_H.pdb filter=lfs diff=lfs merge=lfs -text
|
82 |
+
dumps/pdb/6xds_A.pdb filter=lfs diff=lfs merge=lfs -text
|
83 |
+
dumps/pdb/6xrx_A.pdb filter=lfs diff=lfs merge=lfs -text
|
84 |
+
dumps/pdb/6y2x_A.pdb filter=lfs diff=lfs merge=lfs -text
|
85 |
+
dumps/pdb/6yhu_B.pdb filter=lfs diff=lfs merge=lfs -text
|
86 |
+
dumps/pdb/6ypi_A.pdb filter=lfs diff=lfs merge=lfs -text
|
87 |
+
dumps/pdb/6zsl_B.pdb filter=lfs diff=lfs merge=lfs -text
|
88 |
+
dumps/pdb/7a66_B.pdb filter=lfs diff=lfs merge=lfs -text
|
89 |
+
dumps/pdb/7aex_A.pdb filter=lfs diff=lfs merge=lfs -text
|
90 |
+
dumps/pdb/7aqx_A.pdb filter=lfs diff=lfs merge=lfs -text
|
91 |
+
dumps/pdb/7asg_A.pdb filter=lfs diff=lfs merge=lfs -text
|
92 |
+
dumps/pdb/7buy_A.pdb filter=lfs diff=lfs merge=lfs -text
|
93 |
+
dumps/pdb/7bwf_B.pdb filter=lfs diff=lfs merge=lfs -text
|
94 |
+
dumps/pdb/7c45_A.pdb filter=lfs diff=lfs merge=lfs -text
|
95 |
+
dumps/pdb/7dmn_A.pdb filter=lfs diff=lfs merge=lfs -text
|
96 |
+
dumps/pdb/7e2s_A.pdb filter=lfs diff=lfs merge=lfs -text
|
97 |
+
dumps/pdb/7ead_A.pdb filter=lfs diff=lfs merge=lfs -text
|
98 |
+
dumps/pdb/7ec1_A.pdb filter=lfs diff=lfs merge=lfs -text
|
99 |
+
dumps/pdb/7jrq_A.pdb filter=lfs diff=lfs merge=lfs -text
|
100 |
+
dumps/pdb/7k7p_B.pdb filter=lfs diff=lfs merge=lfs -text
|
101 |
+
dumps/pdb/7la6_A.pdb filter=lfs diff=lfs merge=lfs -text
|
102 |
+
dumps/pdb/7lao_A.pdb filter=lfs diff=lfs merge=lfs -text
|
103 |
+
dumps/pdb/7mf4_A.pdb filter=lfs diff=lfs merge=lfs -text
|
104 |
+
dumps/pdb/7n0j_E.pdb filter=lfs diff=lfs merge=lfs -text
|
105 |
+
dumps/pdb/7ned_A.pdb filter=lfs diff=lfs merge=lfs -text
|
106 |
+
dumps/pdb/7nmq_A.pdb filter=lfs diff=lfs merge=lfs -text
|
107 |
+
dumps/pdb/7onn_A.pdb filter=lfs diff=lfs merge=lfs -text
|
108 |
+
dumps/pdb/7p41_D.pdb filter=lfs diff=lfs merge=lfs -text
|
109 |
+
dumps/pdb/7p46_A.pdb filter=lfs diff=lfs merge=lfs -text
|
110 |
+
dumps/pdb/7qsu_A.pdb filter=lfs diff=lfs merge=lfs -text
|
111 |
+
dumps/pdb/7rm7_A.pdb filter=lfs diff=lfs merge=lfs -text
|
112 |
+
dumps/pdb/7s86_A.pdb filter=lfs diff=lfs merge=lfs -text
|
113 |
+
dumps/pdb/7wab_A.pdb filter=lfs diff=lfs merge=lfs -text
|
config.yaml
ADDED
@@ -0,0 +1,559 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
adam:
|
2 |
+
beta1: 0.9
|
3 |
+
beta2: 0.95
|
4 |
+
lr: 0.0018
|
5 |
+
use_adamw: false
|
6 |
+
weight_decay: 1.0e-08
|
7 |
+
af3_lr_scheduler:
|
8 |
+
decay_every_n_steps: 50000
|
9 |
+
decay_factor: 0.95
|
10 |
+
lr: 0.0018
|
11 |
+
warmup_steps: 10
|
12 |
+
atom_permutation:
|
13 |
+
global_align_wo_symmetric_atom: false
|
14 |
+
permute_by_pocket: true
|
15 |
+
test:
|
16 |
+
diffusion_sample: true
|
17 |
+
train:
|
18 |
+
diffusion_sample: false
|
19 |
+
mini_rollout: true
|
20 |
+
base_dir: /home/toolkit/ewpo/outputs/sampling
|
21 |
+
blocks_per_ckpt: 1
|
22 |
+
c_atom: 128
|
23 |
+
c_atompair: 16
|
24 |
+
c_s: 384
|
25 |
+
c_s_inputs: 449
|
26 |
+
c_token: 384
|
27 |
+
c_z: 128
|
28 |
+
chain_permutation:
|
29 |
+
configs:
|
30 |
+
accept_it_as_it_is: false
|
31 |
+
enumerate_all_anchor_pairs: false
|
32 |
+
find_gt_anchor_first: false
|
33 |
+
selection_metric: aligned_rmsd
|
34 |
+
use_center_rmsd: false
|
35 |
+
permute_by_pocket: true
|
36 |
+
test:
|
37 |
+
diffusion_sample: true
|
38 |
+
train:
|
39 |
+
diffusion_sample: false
|
40 |
+
mini_rollout: true
|
41 |
+
checkpoint_interval: -1
|
42 |
+
data:
|
43 |
+
atlas:
|
44 |
+
base_info:
|
45 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
46 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices.csv
|
47 |
+
max_n_token: -1
|
48 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
49 |
+
pdb_list: ''
|
50 |
+
random_sample_if_failed: true
|
51 |
+
use_reference_chains_only: true
|
52 |
+
cropping_configs:
|
53 |
+
crop_size: 256
|
54 |
+
method_weights:
|
55 |
+
- 0.5
|
56 |
+
- 0.5
|
57 |
+
- 0.0
|
58 |
+
lig_atom_rename: false
|
59 |
+
limits: -1
|
60 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
61 |
+
sample_weight: 0.5
|
62 |
+
sampler_configs:
|
63 |
+
sampler_type: uniform
|
64 |
+
shuffle_mols: false
|
65 |
+
shuffle_sym_ids: false
|
66 |
+
atlas_repr:
|
67 |
+
base_info:
|
68 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
69 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_repr.csv
|
70 |
+
max_n_token: -1
|
71 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
72 |
+
pdb_list: ''
|
73 |
+
random_sample_if_failed: true
|
74 |
+
use_reference_chains_only: true
|
75 |
+
cropping_configs:
|
76 |
+
crop_size: -1
|
77 |
+
method_weights:
|
78 |
+
- 0.0
|
79 |
+
- 0.0
|
80 |
+
- 1.0
|
81 |
+
lig_atom_rename: false
|
82 |
+
limits: -1
|
83 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
84 |
+
sample_weight: 0.5
|
85 |
+
sampler_configs:
|
86 |
+
sampler_type: uniform
|
87 |
+
shuffle_mols: false
|
88 |
+
shuffle_sym_ids: false
|
89 |
+
atlas_test:
|
90 |
+
base_info:
|
91 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
92 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_test.csv
|
93 |
+
max_n_token: -1
|
94 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
95 |
+
pdb_list: ''
|
96 |
+
random_sample_if_failed: true
|
97 |
+
use_reference_chains_only: true
|
98 |
+
cropping_configs:
|
99 |
+
crop_size: -1
|
100 |
+
method_weights:
|
101 |
+
- 0.0
|
102 |
+
- 0.0
|
103 |
+
- 1.0
|
104 |
+
lig_atom_rename: false
|
105 |
+
limits: -1
|
106 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
107 |
+
sample_weight: 0.5
|
108 |
+
sampler_configs:
|
109 |
+
sampler_type: uniform
|
110 |
+
shuffle_mols: false
|
111 |
+
shuffle_sym_ids: false
|
112 |
+
atlas_test_repr:
|
113 |
+
base_info:
|
114 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
115 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_test_repr.csv
|
116 |
+
max_n_token: -1
|
117 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
118 |
+
pdb_list: ''
|
119 |
+
random_sample_if_failed: true
|
120 |
+
use_reference_chains_only: true
|
121 |
+
cropping_configs:
|
122 |
+
crop_size: -1
|
123 |
+
method_weights:
|
124 |
+
- 0.0
|
125 |
+
- 0.0
|
126 |
+
- 1.0
|
127 |
+
lig_atom_rename: false
|
128 |
+
limits: -1
|
129 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
130 |
+
sample_weight: 0.5
|
131 |
+
sampler_configs:
|
132 |
+
sampler_type: uniform
|
133 |
+
shuffle_mols: false
|
134 |
+
shuffle_sym_ids: false
|
135 |
+
atlas_train:
|
136 |
+
base_info:
|
137 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
138 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_train.csv
|
139 |
+
max_n_token: -1
|
140 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
141 |
+
pdb_list: ''
|
142 |
+
random_sample_if_failed: true
|
143 |
+
use_reference_chains_only: true
|
144 |
+
cropping_configs:
|
145 |
+
crop_size: 256
|
146 |
+
method_weights:
|
147 |
+
- 0.5
|
148 |
+
- 0.5
|
149 |
+
- 0.0
|
150 |
+
lig_atom_rename: false
|
151 |
+
limits: -1
|
152 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
153 |
+
sample_weight: 0.5
|
154 |
+
sampler_configs:
|
155 |
+
sampler_type: uniform
|
156 |
+
shuffle_mols: false
|
157 |
+
shuffle_sym_ids: false
|
158 |
+
atlas_train_dpo:
|
159 |
+
base_info:
|
160 |
+
annotation_csv: /home/toolkit/ewpo/data_atlas/minimization_results_all.csv
|
161 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
162 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_train.csv
|
163 |
+
max_n_token: 384
|
164 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
165 |
+
pdb_list: ''
|
166 |
+
preference_mode: true
|
167 |
+
random_sample_if_failed: true
|
168 |
+
retrieval_k: 2
|
169 |
+
use_reference_chains_only: true
|
170 |
+
cropping_configs:
|
171 |
+
crop_size: -1
|
172 |
+
method_weights:
|
173 |
+
- 0.5
|
174 |
+
- 0.5
|
175 |
+
- 0.0
|
176 |
+
lig_atom_rename: false
|
177 |
+
limits: -1
|
178 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
179 |
+
sample_weight: 0.5
|
180 |
+
sampler_configs:
|
181 |
+
sampler_type: uniform
|
182 |
+
shuffle_mols: false
|
183 |
+
shuffle_sym_ids: false
|
184 |
+
atlas_val:
|
185 |
+
base_info:
|
186 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/data_atlas/mmcif_bioassembly
|
187 |
+
indices_fpath: /home/toolkit/ewpo/data_atlas/indices_val.csv
|
188 |
+
max_n_token: -1
|
189 |
+
mmcif_dir: /home/toolkit/ewpo/data_atlas/mmcif
|
190 |
+
pdb_list: ''
|
191 |
+
random_sample_if_failed: true
|
192 |
+
use_reference_chains_only: true
|
193 |
+
cropping_configs:
|
194 |
+
crop_size: -1
|
195 |
+
method_weights:
|
196 |
+
- 0.0
|
197 |
+
- 0.0
|
198 |
+
- 1.0
|
199 |
+
lig_atom_rename: false
|
200 |
+
limits: -1
|
201 |
+
precomputed_emb_dir: /home/toolkit/ewpo/dumps
|
202 |
+
sample_weight: 0.5
|
203 |
+
sampler_configs:
|
204 |
+
sampler_type: uniform
|
205 |
+
shuffle_mols: false
|
206 |
+
shuffle_sym_ids: false
|
207 |
+
ccd_components_file: /home/toolkit/ewpo/ewpo/release_data/ccd_cache/components.v20240608.cif
|
208 |
+
ccd_components_rdkit_mol_file: /home/toolkit/ewpo/ewpo/release_data/ccd_cache/components.v20240608.cif.rdkit_mol.pkl
|
209 |
+
epoch_size: 10000
|
210 |
+
msa:
|
211 |
+
enable: true
|
212 |
+
enable_rna_msa: false
|
213 |
+
max_size:
|
214 |
+
test: 16384
|
215 |
+
train: 16384
|
216 |
+
merge_method: dense_max
|
217 |
+
min_size:
|
218 |
+
test: 2048
|
219 |
+
train: 1
|
220 |
+
prot:
|
221 |
+
indexing_method: sequence
|
222 |
+
non_pairing_db: mmseqs_other
|
223 |
+
pairing_db: uniref100
|
224 |
+
pdb_mmseqs_dir: /home/toolkit/ewpo/release_data/mmcif_msa
|
225 |
+
seq_to_pdb_idx_path: /home/toolkit/ewpo/release_data/seq_to_pdb_index.json
|
226 |
+
rna:
|
227 |
+
indexing_method: sequence
|
228 |
+
rna_msa_dir: ''
|
229 |
+
seq_to_pdb_idx_path: ''
|
230 |
+
sample_cutoff:
|
231 |
+
test: 2048
|
232 |
+
train: 2048
|
233 |
+
strategy: random
|
234 |
+
num_dl_workers: 16
|
235 |
+
posebusters_0925:
|
236 |
+
base_info:
|
237 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/release_data/posebusters_bioassembly
|
238 |
+
find_all_pockets: false
|
239 |
+
find_pocket: true
|
240 |
+
indices_fpath: /home/toolkit/ewpo/release_data/indices/posebusters_indices_mainchain_interface.csv
|
241 |
+
max_n_token: -1
|
242 |
+
mmcif_dir: /home/toolkit/ewpo/release_data/posebusters_mmcif
|
243 |
+
pdb_list: ''
|
244 |
+
cropping_configs:
|
245 |
+
crop_size: -1
|
246 |
+
method_weights:
|
247 |
+
- 0.0
|
248 |
+
- 0.0
|
249 |
+
- 1.0
|
250 |
+
lig_atom_rename: false
|
251 |
+
sampler_configs:
|
252 |
+
sampler_type: uniform
|
253 |
+
shuffle_mols: false
|
254 |
+
shuffle_sym_ids: false
|
255 |
+
recentPDB_1536_sample384_0925:
|
256 |
+
base_info:
|
257 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/release_data/recentPDB_bioassembly
|
258 |
+
find_eval_chain_interface: true
|
259 |
+
group_by_pdb_id: true
|
260 |
+
indices_fpath: /home/toolkit/ewpo/release_data/indices/recentPDB_low_homology_maxtoken1536.csv
|
261 |
+
max_n_token: -1
|
262 |
+
mmcif_dir: /home/toolkit/ewpo/release_data/mmcif
|
263 |
+
pdb_list: /home/toolkit/ewpo/release_data/indices/recentPDB_low_homology_maxtoken1024_sample384_pdb_id.txt
|
264 |
+
sort_by_n_token: false
|
265 |
+
cropping_configs:
|
266 |
+
crop_size: -1
|
267 |
+
method_weights:
|
268 |
+
- 0.0
|
269 |
+
- 0.0
|
270 |
+
- 1.0
|
271 |
+
lig_atom_rename: false
|
272 |
+
sampler_configs:
|
273 |
+
sampler_type: uniform
|
274 |
+
shuffle_mols: false
|
275 |
+
shuffle_sym_ids: false
|
276 |
+
template:
|
277 |
+
enable: false
|
278 |
+
test_ref_pos_augment: true
|
279 |
+
test_sets:
|
280 |
+
- atlas_test_repr
|
281 |
+
train_ref_pos_augment: true
|
282 |
+
train_sampler:
|
283 |
+
sampler_type: weighted
|
284 |
+
train_sample_weights:
|
285 |
+
- 1.0
|
286 |
+
train_sets:
|
287 |
+
- atlas_train
|
288 |
+
weightedPDB_before2109_wopb_nometalc_0925:
|
289 |
+
base_info:
|
290 |
+
bioassembly_dict_dir: /home/toolkit/ewpo/release_data/mmcif_bioassembly
|
291 |
+
exclusion:
|
292 |
+
mol_1_type:
|
293 |
+
- ions
|
294 |
+
mol_2_type:
|
295 |
+
- ions
|
296 |
+
indices_fpath: /home/toolkit/ewpo/release_data/indices/weightedPDB_indices_before_2021-09-30_wo_posebusters_resolution_below_9.csv.gz
|
297 |
+
max_n_token: -1
|
298 |
+
mmcif_dir: /home/toolkit/ewpo/release_data/mmcif
|
299 |
+
pdb_list: ''
|
300 |
+
random_sample_if_failed: true
|
301 |
+
use_reference_chains_only: false
|
302 |
+
cropping_configs:
|
303 |
+
crop_size: 256
|
304 |
+
method_weights:
|
305 |
+
- 0.2
|
306 |
+
- 0.4
|
307 |
+
- 0.4
|
308 |
+
lig_atom_rename: false
|
309 |
+
limits: -1
|
310 |
+
sample_weight: 0.5
|
311 |
+
sampler_configs:
|
312 |
+
alpha_dict:
|
313 |
+
ligand: 1
|
314 |
+
nuc: 3
|
315 |
+
prot: 3
|
316 |
+
beta_dict:
|
317 |
+
chain: 0.5
|
318 |
+
interface: 1
|
319 |
+
force_recompute_weight: true
|
320 |
+
sampler_type: weighted
|
321 |
+
shuffle_mols: false
|
322 |
+
shuffle_sym_ids: false
|
323 |
+
decay_every_n_steps: 50000
|
324 |
+
deterministic: false
|
325 |
+
diffusion_batch_size: 48
|
326 |
+
diffusion_chunk_size: 4
|
327 |
+
dpo_training: false
|
328 |
+
dtype: bf16
|
329 |
+
dump_embeddings: false
|
330 |
+
ema_decay: 0.999
|
331 |
+
ema_mutable_param_keywords:
|
332 |
+
- ''
|
333 |
+
eval_ema_only: false
|
334 |
+
eval_first: false
|
335 |
+
eval_interval: 400
|
336 |
+
eval_only: false
|
337 |
+
find_unused_parameters: false
|
338 |
+
grad_clip_norm: 10
|
339 |
+
infer_setting:
|
340 |
+
chunk_size: 64
|
341 |
+
lddt_metrics_chunk_size: 1
|
342 |
+
lddt_metrics_sparse_enable: true
|
343 |
+
sample_diffusion_chunk_size: 4
|
344 |
+
inference_noise_scheduler:
|
345 |
+
rho: 7
|
346 |
+
s_max: 160.0
|
347 |
+
s_min: 0.0004
|
348 |
+
sigma_data: 16.0
|
349 |
+
iters_to_accumulate: 1
|
350 |
+
load_checkpoint_path: /home/toolkit/ewpo/outputs/dpo/dpo_train_12999_ewpo_20250128_013045/checkpoints/999.pt
|
351 |
+
load_ema_checkpoint_path: /home/toolkit/ewpo/outputs/dpo/dpo_train_12999_ewpo_20250128_013045/checkpoints/999.pt
|
352 |
+
load_params_only: true
|
353 |
+
load_strict: true
|
354 |
+
log_interval: 50
|
355 |
+
loss:
|
356 |
+
diffusion:
|
357 |
+
beta_dpo: 1
|
358 |
+
beta_ewpo: 0.4
|
359 |
+
bond:
|
360 |
+
eps: 1.0e-06
|
361 |
+
dpo_enabled: false
|
362 |
+
ewpo_enabled: false
|
363 |
+
ewpo_with_ref: false
|
364 |
+
linear_ew: false
|
365 |
+
mse:
|
366 |
+
eps: 1.0e-06
|
367 |
+
weight_dna: 5.0
|
368 |
+
weight_ligand: 10.0
|
369 |
+
weight_mse: 0.3333333333333333
|
370 |
+
weight_rna: 5.0
|
371 |
+
norm_by_len: false
|
372 |
+
smooth_lddt:
|
373 |
+
eps: 1.0e-06
|
374 |
+
diffusion_bond_chunk_size: 1
|
375 |
+
diffusion_chunk_size_outer: -1
|
376 |
+
diffusion_lddt_chunk_size: 1
|
377 |
+
diffusion_lddt_loss_dense: true
|
378 |
+
diffusion_sparse_loss_enable: true
|
379 |
+
distogram:
|
380 |
+
eps: 1.0e-06
|
381 |
+
max_bin: 21.6875
|
382 |
+
min_bin: 2.3125
|
383 |
+
no_bins: 64
|
384 |
+
pae:
|
385 |
+
eps: 1.0e-06
|
386 |
+
max_bin: 32
|
387 |
+
min_bin: 0
|
388 |
+
no_bins: 64
|
389 |
+
pde:
|
390 |
+
eps: 1.0e-06
|
391 |
+
max_bin: 32
|
392 |
+
min_bin: 0
|
393 |
+
no_bins: 64
|
394 |
+
plddt:
|
395 |
+
eps: 1.0e-06
|
396 |
+
max_bin: 1.0
|
397 |
+
min_bin: 0
|
398 |
+
no_bins: 50
|
399 |
+
normalize: true
|
400 |
+
resolution:
|
401 |
+
max: 4.0
|
402 |
+
min: 0.1
|
403 |
+
resolved:
|
404 |
+
eps: 1.0e-06
|
405 |
+
weight:
|
406 |
+
alpha_bond: 0.0
|
407 |
+
alpha_confidence: 0.0001
|
408 |
+
alpha_diffusion: 4.0
|
409 |
+
alpha_distogram: 0.03
|
410 |
+
alpha_except_pae: 1.0
|
411 |
+
alpha_pae: 0.0
|
412 |
+
smooth_lddt: 1.0
|
413 |
+
loss_metrics_sparse_enable: true
|
414 |
+
lr: 0.0018
|
415 |
+
lr_scheduler: af3
|
416 |
+
max_atoms_per_token: 24
|
417 |
+
max_steps: 100000
|
418 |
+
metrics:
|
419 |
+
chain_ranker_keys:
|
420 |
+
- chain_ptm
|
421 |
+
- chain_plddt
|
422 |
+
clash:
|
423 |
+
af3_clash_threshold: 1.1
|
424 |
+
vdw_clash_threshold: 0.75
|
425 |
+
complex_ranker_keys:
|
426 |
+
- plddt
|
427 |
+
- gpde
|
428 |
+
- ranking_score
|
429 |
+
interface_ranker_keys:
|
430 |
+
- chain_pair_iptm
|
431 |
+
- chain_pair_iptm_global
|
432 |
+
- chain_pair_plddt
|
433 |
+
lddt:
|
434 |
+
eps: 1.0e-06
|
435 |
+
min_lr_ratio: 0.1
|
436 |
+
model:
|
437 |
+
N_cycle: 4
|
438 |
+
N_model_seed: 1
|
439 |
+
confidence_head:
|
440 |
+
blocks_per_ckpt: 1
|
441 |
+
c_s: 384
|
442 |
+
c_s_inputs: 449
|
443 |
+
c_z: 128
|
444 |
+
distance_bin_end: 52.0
|
445 |
+
distance_bin_start: 3.25
|
446 |
+
distance_bin_step: 1.25
|
447 |
+
max_atoms_per_token: 24
|
448 |
+
n_blocks: 4
|
449 |
+
pairformer_dropout: 0.0
|
450 |
+
stop_gradient: true
|
451 |
+
diffusion_module:
|
452 |
+
atom_decoder:
|
453 |
+
n_blocks: 3
|
454 |
+
n_heads: 4
|
455 |
+
atom_encoder:
|
456 |
+
n_blocks: 3
|
457 |
+
n_heads: 4
|
458 |
+
blocks_per_ckpt: 1
|
459 |
+
c_atom: 128
|
460 |
+
c_atompair: 16
|
461 |
+
c_s: 384
|
462 |
+
c_s_inputs: 449
|
463 |
+
c_token: 768
|
464 |
+
c_z: 128
|
465 |
+
initialization:
|
466 |
+
glorot_init_self_attention: false
|
467 |
+
he_normal_init_atom_encoder_output: false
|
468 |
+
he_normal_init_atom_encoder_small_mlp: false
|
469 |
+
zero_init_adaln: true
|
470 |
+
zero_init_atom_decoder_linear: false
|
471 |
+
zero_init_atom_encoder_residual_linear: false
|
472 |
+
zero_init_condition_transition: false
|
473 |
+
zero_init_dit_output: true
|
474 |
+
zero_init_residual_condition_transition: false
|
475 |
+
sigma_data: 16.0
|
476 |
+
transformer:
|
477 |
+
n_blocks: 24
|
478 |
+
n_heads: 16
|
479 |
+
use_fine_grained_checkpoint: true
|
480 |
+
distogram_head:
|
481 |
+
c_z: 128
|
482 |
+
no_bins: 64
|
483 |
+
input_embedder:
|
484 |
+
c_atom: 128
|
485 |
+
c_atompair: 16
|
486 |
+
c_token: 384
|
487 |
+
msa_module:
|
488 |
+
blocks_per_ckpt: 1
|
489 |
+
c_m: 64
|
490 |
+
c_s_inputs: 449
|
491 |
+
c_z: 128
|
492 |
+
msa_dropout: 0.15
|
493 |
+
n_blocks: 4
|
494 |
+
pair_dropout: 0.25
|
495 |
+
pairformer:
|
496 |
+
blocks_per_ckpt: 1
|
497 |
+
c_s: 384
|
498 |
+
c_z: 128
|
499 |
+
dropout: 0.25
|
500 |
+
n_blocks: 48
|
501 |
+
n_heads: 16
|
502 |
+
relative_position_encoding:
|
503 |
+
c_z: 128
|
504 |
+
r_max: 32
|
505 |
+
s_max: 2
|
506 |
+
template_embedder:
|
507 |
+
blocks_per_ckpt: 1
|
508 |
+
c: 64
|
509 |
+
c_z: 128
|
510 |
+
dropout: 0.25
|
511 |
+
n_blocks: 0
|
512 |
+
n_blocks: 48
|
513 |
+
need_atom_confidence: false
|
514 |
+
no_bins: 64
|
515 |
+
predict_only: true
|
516 |
+
project: protenix
|
517 |
+
run_name: '13045_250'
|
518 |
+
sample_diffusion:
|
519 |
+
N_sample: 250
|
520 |
+
N_sample_mini_rollout: 1
|
521 |
+
N_step: 20
|
522 |
+
N_step_mini_rollout: 20
|
523 |
+
gamma0: 0.8
|
524 |
+
gamma_min: 1.0
|
525 |
+
noise_scale_lambda: 1.75
|
526 |
+
step_scale_eta: 1.25
|
527 |
+
seed: 42
|
528 |
+
sigma_data: 16.0
|
529 |
+
skip_amp:
|
530 |
+
confidence_head: true
|
531 |
+
loss: true
|
532 |
+
sample_diffusion: true
|
533 |
+
sample_diffusion_training: true
|
534 |
+
skip_confidence_and_permutation: false
|
535 |
+
skip_load_optimizer: false
|
536 |
+
skip_load_scheduler: false
|
537 |
+
skip_load_step: false
|
538 |
+
sorted_by_ranking_score: false
|
539 |
+
test_lig_atom_rename: false
|
540 |
+
test_max_n_token: -1
|
541 |
+
test_shuffle_mols: false
|
542 |
+
test_shuffle_sym_ids: false
|
543 |
+
train_confidence_only: false
|
544 |
+
train_crop_size: 256
|
545 |
+
train_lig_atom_rename: false
|
546 |
+
train_noise_sampler:
|
547 |
+
p_mean: -1.2
|
548 |
+
p_std: 1.5
|
549 |
+
sigma_data: 16.0
|
550 |
+
train_shuffle_mols: false
|
551 |
+
train_shuffle_sym_ids: false
|
552 |
+
use_deepspeed_evo_attention: false
|
553 |
+
use_flash: false
|
554 |
+
use_lma: false
|
555 |
+
use_memory_efficient_kernel: false
|
556 |
+
use_wandb: false
|
557 |
+
use_xformer: false
|
558 |
+
wandb_id: ''
|
559 |
+
warmup_steps: 10
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_0_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_100_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_101_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_102_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_103_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_104_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_105_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_106_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_107_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_108_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_109_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_10_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_110_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_111_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_112_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_113_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_114_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_115_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_116_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_117_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_118_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_119_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_11_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_120_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_121_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_122_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_123_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_124_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_125_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_126_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_127_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_128_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_129_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_12_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_130_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_131_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_132_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_133_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_134_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_135_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_136_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_137_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_138_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_139_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_13_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_140_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_141_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|
dumps/atlas_test_repr/5znj_A/seed_42/predictions/5znj_A_seed_42_sample_142_wounresol.cif
ADDED
The diff for this file is too large to render.
See raw diff
|
|