Delete nequip_organics_ext
Browse files- nequip_organics_ext/bond_length_distribution/result.json +0 -0
- nequip_organics_ext/conformer_selection/result.json +0 -346
- nequip_organics_ext/dihedral_scan/result.json +0 -0
- nequip_organics_ext/folding_stability/result.json +0 -0
- nequip_organics_ext/noncovalent_interactions/result.json +0 -0
- nequip_organics_ext/reactivity/result.json +0 -0
- nequip_organics_ext/ring_planarity/result.json +0 -0
- nequip_organics_ext/scaling/result.json +0 -124
- nequip_organics_ext/score.json +0 -15
- nequip_organics_ext/small_molecule_minimization/result.json +0 -252
- nequip_organics_ext/solvent_radial_distribution/result.json +0 -0
- nequip_organics_ext/stability/result.json +0 -41
- nequip_organics_ext/tautomers/result.json +0 -0
- nequip_organics_ext/water_radial_distribution/result.json +0 -4009
nequip_organics_ext/bond_length_distribution/result.json
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nequip_organics_ext/conformer_selection/result.json
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nequip_organics_ext/dihedral_scan/result.json
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nequip_organics_ext/folding_stability/result.json
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nequip_organics_ext/noncovalent_interactions/result.json
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nequip_organics_ext/reactivity/result.json
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nequip_organics_ext/ring_planarity/result.json
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nequip_organics_ext/scaling/result.json
DELETED
|
@@ -1,124 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"score": null,
|
| 3 |
-
"structure_names": [
|
| 4 |
-
"71_1jrs_leupeptin",
|
| 5 |
-
"121_1ay3",
|
| 6 |
-
"138_1uao_chignolin",
|
| 7 |
-
"168_1p79_RNA",
|
| 8 |
-
"634_5kgz",
|
| 9 |
-
"1061_7ci3",
|
| 10 |
-
"1432_1ab7",
|
| 11 |
-
"1818_1bip",
|
| 12 |
-
"2301_1a5e",
|
| 13 |
-
"2803_1a7m",
|
| 14 |
-
"3346_2bqv",
|
| 15 |
-
"5990_1j7h_atoms_removed",
|
| 16 |
-
"6713_1vsq"
|
| 17 |
-
],
|
| 18 |
-
"structures": [
|
| 19 |
-
{
|
| 20 |
-
"structure_name": "71_1jrs_leupeptin",
|
| 21 |
-
"num_atoms": 71,
|
| 22 |
-
"num_steps": 1000,
|
| 23 |
-
"num_episodes": 5,
|
| 24 |
-
"average_episode_time": 0.48981167236343026,
|
| 25 |
-
"average_step_time": 0.0024490583618171514
|
| 26 |
-
},
|
| 27 |
-
{
|
| 28 |
-
"structure_name": "121_1ay3",
|
| 29 |
-
"num_atoms": 121,
|
| 30 |
-
"num_steps": 1000,
|
| 31 |
-
"num_episodes": 5,
|
| 32 |
-
"average_episode_time": 1.0732723250985146,
|
| 33 |
-
"average_step_time": 0.005366361625492573
|
| 34 |
-
},
|
| 35 |
-
{
|
| 36 |
-
"structure_name": "138_1uao_chignolin",
|
| 37 |
-
"num_atoms": 138,
|
| 38 |
-
"num_steps": 1000,
|
| 39 |
-
"num_episodes": 5,
|
| 40 |
-
"average_episode_time": 0.8229681751690805,
|
| 41 |
-
"average_step_time": 0.004114840875845402
|
| 42 |
-
},
|
| 43 |
-
{
|
| 44 |
-
"structure_name": "168_1p79_RNA",
|
| 45 |
-
"num_atoms": 168,
|
| 46 |
-
"num_steps": 1000,
|
| 47 |
-
"num_episodes": 5,
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| 48 |
-
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|
| 49 |
-
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|
| 50 |
-
},
|
| 51 |
-
{
|
| 52 |
-
"structure_name": "634_5kgz",
|
| 53 |
-
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|
| 54 |
-
"num_steps": 1000,
|
| 55 |
-
"num_episodes": 5,
|
| 56 |
-
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|
| 57 |
-
"average_step_time": 0.01409640372497961
|
| 58 |
-
},
|
| 59 |
-
{
|
| 60 |
-
"structure_name": "1061_7ci3",
|
| 61 |
-
"num_atoms": 1061,
|
| 62 |
-
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|
| 63 |
-
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| 64 |
-
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|
| 65 |
-
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|
| 66 |
-
},
|
| 67 |
-
{
|
| 68 |
-
"structure_name": "1432_1ab7",
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| 69 |
-
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|
| 70 |
-
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|
| 71 |
-
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| 72 |
-
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|
| 73 |
-
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|
| 74 |
-
},
|
| 75 |
-
{
|
| 76 |
-
"structure_name": "1818_1bip",
|
| 77 |
-
"num_atoms": 1818,
|
| 78 |
-
"num_steps": 1000,
|
| 79 |
-
"num_episodes": 5,
|
| 80 |
-
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|
| 81 |
-
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| 82 |
-
},
|
| 83 |
-
{
|
| 84 |
-
"structure_name": "2301_1a5e",
|
| 85 |
-
"num_atoms": 2301,
|
| 86 |
-
"num_steps": 1000,
|
| 87 |
-
"num_episodes": 5,
|
| 88 |
-
"average_episode_time": 12.772463156376034,
|
| 89 |
-
"average_step_time": 0.06386231578188017
|
| 90 |
-
},
|
| 91 |
-
{
|
| 92 |
-
"structure_name": "2803_1a7m",
|
| 93 |
-
"num_atoms": 2803,
|
| 94 |
-
"num_steps": 1000,
|
| 95 |
-
"num_episodes": 5,
|
| 96 |
-
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|
| 97 |
-
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| 98 |
-
},
|
| 99 |
-
{
|
| 100 |
-
"structure_name": "3346_2bqv",
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| 101 |
-
"num_atoms": 3346,
|
| 102 |
-
"num_steps": 1000,
|
| 103 |
-
"num_episodes": 5,
|
| 104 |
-
"average_episode_time": 35.065871046390384,
|
| 105 |
-
"average_step_time": 0.17532935523195192
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| 106 |
-
},
|
| 107 |
-
{
|
| 108 |
-
"structure_name": "5990_1j7h_atoms_removed",
|
| 109 |
-
"num_atoms": 5990,
|
| 110 |
-
"num_steps": 1000,
|
| 111 |
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"num_episodes": 5,
|
| 112 |
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|
| 113 |
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| 114 |
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| 115 |
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|
| 116 |
-
"structure_name": "6713_1vsq",
|
| 117 |
-
"num_atoms": 6713,
|
| 118 |
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"num_steps": 1000,
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| 119 |
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| 120 |
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| 121 |
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| 122 |
-
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|
| 123 |
-
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|
| 124 |
-
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|
nequip_organics_ext/score.json
DELETED
|
@@ -1,15 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"conformer_selection": 0.21000847286009836,
|
| 3 |
-
"tautomers": 0.11605804040850388,
|
| 4 |
-
"noncovalent_interactions": 0.7355244589919417,
|
| 5 |
-
"dihedral_scan": 0.6635084436007028,
|
| 6 |
-
"ring_planarity": 1.0,
|
| 7 |
-
"small_molecule_minimization": 0.8352732355249907,
|
| 8 |
-
"folding_stability": 0.5383045508770575,
|
| 9 |
-
"bond_length_distribution": 0.7508403573065915,
|
| 10 |
-
"water_radial_distribution": 0.4996572251509411,
|
| 11 |
-
"solvent_radial_distribution": 0.9132022419918042,
|
| 12 |
-
"reactivity": 0.23664106700412493,
|
| 13 |
-
"stability": 1.0,
|
| 14 |
-
"overall_score": 0.6623751335367175
|
| 15 |
-
}
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|
nequip_organics_ext/small_molecule_minimization/result.json
DELETED
|
@@ -1,252 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"score": 0.8352732355249907,
|
| 3 |
-
"qm9_neutral": {
|
| 4 |
-
"rmsd_values": [
|
| 5 |
-
0.022242269478738308,
|
| 6 |
-
0.005593964597210288,
|
| 7 |
-
0.001726334885461256,
|
| 8 |
-
0.03487025620415807,
|
| 9 |
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0.009533996344543993,
|
| 10 |
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0.0019895026343874633,
|
| 11 |
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0.39610348641872406,
|
| 12 |
-
0.02702141646295786,
|
| 13 |
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0.23946480825543404,
|
| 14 |
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0.052083334885537624,
|
| 15 |
-
0.007672000210732222,
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| 16 |
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|
| 17 |
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0.026294749695807695,
|
| 18 |
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|
| 19 |
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0.04911886993795633,
|
| 20 |
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0.00661135942209512,
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|
nequip_organics_ext/solvent_radial_distribution/result.json
DELETED
|
The diff for this file is too large to render.
See raw diff
|
|
|
nequip_organics_ext/stability/result.json
DELETED
|
@@ -1,41 +0,0 @@
|
|
| 1 |
-
{
|
| 2 |
-
"score": 1.0,
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| 3 |
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| 4 |
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{
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| 5 |
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| 6 |
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| 7 |
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| 12 |
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| 13 |
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| 14 |
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|
| 15 |
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| 16 |
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| 17 |
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 |
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| 26 |
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| 27 |
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| 28 |
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| 29 |
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"score": 1.0
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| 30 |
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},
|
| 31 |
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{
|
| 32 |
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"structure_name": "5KGZ",
|
| 33 |
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"description": "Protein structure (634 atoms)",
|
| 34 |
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"num_frames": 1000,
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| 35 |
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"num_steps": 100000,
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| 36 |
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"exploded_frame": -1,
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nequip_organics_ext/tautomers/result.json
DELETED
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nequip_organics_ext/water_radial_distribution/result.json
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