lcolonn commited on Nov 20

Commit

e7382d3

1 Parent(s): 6e0f957

feat: upload latest results

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1314_int/bond_length_distribution/result.json +0 -0
1314_int/conformer_selection/result.json +346 -0
1314_int/dihedral_scan/result.json +0 -0
1314_int/folding_stability/result.json +362 -0
1314_int/noncovalent_interactions/result.json +0 -0
1314_int/nudged_elastic_band/result.json +406 -0
1314_int/reactivity/result.json +0 -0
1314_int/ring_planarity/result.json +0 -0
1314_int/sampling/result.json +144 -0
1314_int/scaling/result.json +124 -0
1314_int/score.json +17 -0
1314_int/small_molecule_minimization/result.json +238 -0
1314_int/solvent_radial_distribution/result.json +0 -0
1314_int/stability/result.json +77 -0
1314_int/tautomers/result.json +0 -0
1314_int/water_radial_distribution/result.json +4016 -0
1321_int/bh9/result.json +0 -0
1321_int/bond_length_distribution/result.json +0 -0
{visnet_organics_int → 1321_int}/conformer_selection/result.json +122 -122
{visnet_organics_int → 1321_int}/dihedral_scan/result.json +0 -0
1321_int/folding_stability/result.json +362 -0
{visnet_organics_int → 1321_int}/noncovalent_interactions/result.json +0 -0
1321_int/nudged_elastic_band/result.json +406 -0
{visnet_organics_int → 1321_int}/reactivity/result.json +0 -0
1321_int/ring_planarity/result.json +0 -0
1321_int/sampling/result.json +144 -0
1321_int/sampling_boxes/result.json +193 -0
1321_int/scaling/result.json +124 -0
1321_int/score.json +17 -0
1321_int/small_molecule_minimization/result.json +238 -0
1321_int/solvent_radial_distribution/result.json +0 -0
{visnet_organics_int → 1321_int}/stability/result.json +0 -0
{visnet_organics_int → 1321_int}/tautomers/result.json +0 -0
1321_int/water_radial_distribution/result.json +4016 -0
1416_int/bh9/result.json +0 -0
1416_int/bond_length_distribution/result.json +0 -0
1416_int/conformer_selection/result.json +346 -0
1416_int/dihedral_scan/result.json +0 -0
1416_int/folding_stability/result.json +154 -0
1416_int/noncovalent_interactions/result.json +0 -0
1416_int/nudged_elastic_band/result.json +406 -0
1416_int/reactivity/result.json +0 -0
1416_int/ring_planarity/result.json +0 -0
1416_int/sampling/result.json +144 -0
{visnet_organics_int → 1416_int}/scaling/result.json +26 -26
1416_int/score.json +17 -0
1416_int/small_molecule_minimization/result.json +238 -0
1416_int/solvent_radial_distribution/result.json +0 -0
1416_int/stability/result.json +77 -0
1416_int/tautomers/result.json +0 -0

1314_int/bond_length_distribution/result.json ADDED Viewed

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1314_int/conformer_selection/result.json ADDED Viewed

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1314_int/dihedral_scan/result.json ADDED Viewed

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1314_int/folding_stability/result.json ADDED Viewed

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1314_int/reactivity/result.json ADDED Viewed

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1314_int/ring_planarity/result.json ADDED Viewed

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1314_int/sampling/result.json ADDED Viewed

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1314_int/score.json ADDED Viewed

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1314_int/solvent_radial_distribution/result.json ADDED Viewed

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1314_int/stability/result.json ADDED Viewed

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1314_int/tautomers/result.json ADDED Viewed

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1314_int/water_radial_distribution/result.json ADDED Viewed

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1321_int/bh9/result.json ADDED Viewed

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1321_int/bond_length_distribution/result.json ADDED Viewed

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{visnet_organics_int → 1321_int}/conformer_selection/result.json RENAMED Viewed

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{visnet_organics_int → 1321_int}/dihedral_scan/result.json RENAMED Viewed

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{visnet_organics_int → 1321_int}/noncovalent_interactions/result.json RENAMED Viewed

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{visnet_organics_int → 1321_int}/reactivity/result.json RENAMED Viewed

The diff for this file is too large to render. See raw diff

1321_int/ring_planarity/result.json ADDED Viewed

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1321_int/score.json ADDED Viewed

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1321_int/small_molecule_minimization/result.json ADDED Viewed

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1416_int/conformer_selection/result.json ADDED Viewed

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1416_int/dihedral_scan/result.json ADDED Viewed

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1416_int/folding_stability/result.json ADDED Viewed

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       "num_episodes": 5,
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   ]
 }

1416_int/score.json ADDED Viewed

	@@ -0,0 +1,17 @@

+{
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+}

1416_int/small_molecule_minimization/result.json ADDED Viewed

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1416_int/solvent_radial_distribution/result.json ADDED Viewed

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1416_int/stability/result.json ADDED Viewed

	@@ -0,0 +1,77 @@

+{
+  "score": 1.0,
+  "structure_results": [
+    {
+      "structure_name": "Small_molecule_HCNO",
+      "description": "SMall molecule (HCNO)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
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+      "score": 1.0
+    },
+    {
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+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
+      "drift_frame": -1,
+      "score": 1.0
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+    {
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+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
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+      "score": 1.0
+    },
+    {
+      "structure_name": "Peptide_HCNO",
+      "description": "Neurotensin in vacuum (PDB: 2LNF)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
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+      "score": 1.0
+    },
+    {
+      "structure_name": "Peptide_cys",
+      "description": "Cyclic peptide with cysteines in vacuum (Oxytocin; PDB: 7OFG)",
+      "num_frames": 1000,
+      "num_steps": 100000,
+      "exploded_frame": -1,
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+    {
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+      "description": "Protein structure in vacuum (PDB: 1A7M)",
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+      "exploded_frame": -1,
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+    {
+      "structure_name": "Peptide_solvated",
+      "description": "Solvated Oxytocin (PDB: 7OFG)",
+      "num_frames": 1000,
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+      "exploded_frame": -1,
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+      "score": 1.0
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+      "num_steps": 100000,
+      "exploded_frame": -1,
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+  ]
+}

1416_int/tautomers/result.json ADDED Viewed

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