feat: update visnet-spice2-t1x biomolecules

#6
by lcolonn - opened
ViSNet-SPICE2-t1x_int/folding_stability/result.json CHANGED
@@ -1,154 +1,363 @@
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+ "TRP": 0.975117081104262,
277
+ "TYR": 0.9553443093873824,
278
+ "GLU": 0.9969237928907407,
279
+ "LYS": 0.9978726013567296,
280
+ "GLN": 0.9962167242683956,
281
+ "LEU": 0.9891403447778648,
282
+ "ARG": 0.9981500654850088,
283
+ "SER": 0.7665580812884062,
284
+ "HIS": 1.0,
285
+ "ASN": 0.9906717247314041,
286
+ "ILE": 1.0
287
  },
288
  "outliers_ratio_backbone_dihedrals": {
289
+ "PRO": 0.11666666666666668,
290
+ "THR": 0.01,
291
+ "ASP": 0.0,
292
+ "TRP": 0.0,
293
+ "GLY": 0.011555555555555555,
294
+ "TYR": 0.0,
295
+ "GLU": 0.04,
296
+ "LYS": 0.0,
297
+ "GLN": 0.0,
298
+ "LEU": 0.004,
299
  "ARG": 0.0,
300
+ "SER": 0.18,
301
+ "ALA": 0.0,
302
+ "HIS": 0.36,
303
+ "ASN": 0.28,
304
+ "ILE": 0.0
305
  },
306
  "outliers_ratio_sidechain_dihedrals": {
 
 
 
307
  "PRO": 0.0,
 
308
  "THR": 0.0,
309
+ "ASP": 0.46,
310
+ "TRP": 0.0,
311
+ "TYR": 0.5,
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+ "GLU": 0.28,
313
+ "LYS": 0.52,
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+ "GLN": 0.02,
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+ "LEU": 0.112,
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+ "ARG": 0.01,
317
+ "SER": 0.01,
318
+ "HIS": 0.0,
319
+ "ASN": 0.24,
320
+ "ILE": 0.04
321
  }
322
  }
ViSNet-SPICE2-t1x_int/score.json CHANGED
@@ -4,13 +4,13 @@
4
  "bond_length_distribution": 1.0,
5
  "conformer_selection": 0.3971067453579381,
6
  "dihedral_scan": 0.7042945583431076,
7
- "folding_stability": 0.1785532498568941,
8
  "noncovalent_interactions": 0.6800306401316607,
9
  "reactivity": 0.7444415272443785,
10
  "ring_planarity": 1.0,
11
  "solvent_radial_distribution": 0.8980191035932198,
12
  "stability": 0.750625,
13
  "tautomers": 0.0928108147552023,
14
- "sampling": 0.685379509422757,
15
- "overall_score": 0.6970493286301882
16
  }
 
4
  "bond_length_distribution": 1.0,
5
  "conformer_selection": 0.3971067453579381,
6
  "dihedral_scan": 0.7042945583431076,
7
+ "folding_stability": 0.5306737757303162,
8
  "noncovalent_interactions": 0.6800306401316607,
9
  "reactivity": 0.7444415272443785,
10
  "ring_planarity": 1.0,
11
  "solvent_radial_distribution": 0.8980191035932198,
12
  "stability": 0.750625,
13
  "tautomers": 0.0928108147552023,
14
+ "sampling": 0.6600913270829193,
15
+ "overall_score": 0.7221902781327718
16
  }