yassinekolsi commited on
Commit
7fb740b
·
1 Parent(s): c5474d5

feat: Complete Qdrant pipeline with real PCA + cleanup

Browse files

- Ingestion pipeline: TDC KIBA dataset -> DeepPurpose embeddings -> Qdrant
- API server on port 8001 with /health, /api/points, /api/search
- Real sklearn PCA (not fake first-3-dims)
- Fixed shuffle bug (preserve data ordering)
- Fixed result_folder override for saved config.pkl
- Cleaned up: deleted old/, .github/, added proper .gitignore
- 23,531 drug-target pairs indexed with 3D projections

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  1. .gitignore +27 -1
  2. INSTRUCTIONS.md +68 -0
  3. config.py +39 -0
  4. runs/20260124_224109_KIBA/Morgan_CNN_logits.npy → data/kiba.tab +2 -2
  5. ingest_qdrant.py +309 -0
  6. old/check_imports.txt +0 -0
  7. old/predictions_test.csv +0 -3007
  8. runs/20260124_212915_DAVIS/Morgan_CNN_logits.npy +0 -3
  9. runs/20260124_212915_DAVIS/loss_curve_iter.pkl +0 -3
  10. runs/20260124_212915_DAVIS/test_markdowntable.txt +0 -5
  11. runs/20260124_212915_DAVIS/valid_markdowntable.txt +0 -14
  12. runs/20260124_224109_KIBA/curves_sorted.png +0 -3
  13. runs/20260124_224109_KIBA/ecdf_true_pred.png +0 -3
  14. runs/20260124_224109_KIBA/hist_true_pred.png +0 -3
  15. runs/20260124_224109_KIBA/loss_curve.png +0 -3
  16. runs/20260124_224109_KIBA/loss_curve_iter.pkl +0 -3
  17. runs/20260124_224109_KIBA/predictions_test.csv +0 -0
  18. runs/20260124_224109_KIBA/residuals.png +0 -3
  19. runs/20260124_224109_KIBA/run_summary.json +0 -34
  20. runs/20260124_224109_KIBA/scatter.png +0 -3
  21. runs/20260124_224109_KIBA/test_markdowntable.txt +0 -5
  22. runs/20260124_224109_KIBA/valid_markdowntable.txt +0 -14
  23. runs/20260126_153020_DAVIS/Morgan_CNN_logits.npy +0 -3
  24. runs/20260126_153020_DAVIS/loss_curve.png +0 -3
  25. runs/20260126_153020_DAVIS/loss_curve_iter.pkl +0 -3
  26. runs/20260126_153020_DAVIS/predictions_test.csv +0 -2578
  27. runs/20260126_153020_DAVIS/residuals.png +0 -3
  28. runs/20260126_153020_DAVIS/scatter.png +0 -3
  29. runs/20260126_153020_DAVIS/test_markdowntable.txt +0 -5
  30. runs/20260126_153020_DAVIS/valid_markdowntable.txt +0 -14
  31. runs/20260126_154351_DAVIS/Morgan_CNN_logits.npy +0 -3
  32. runs/20260126_154351_DAVIS/curves_sorted.png +0 -3
  33. runs/20260126_154351_DAVIS/loss_curve.png +0 -3
  34. runs/20260126_154351_DAVIS/loss_curve_iter.pkl +0 -3
  35. runs/20260126_154351_DAVIS/predictions_test.csv +0 -2578
  36. runs/20260126_154351_DAVIS/residuals.png +0 -3
  37. runs/20260126_154351_DAVIS/run_summary.json +0 -37
  38. runs/20260126_154351_DAVIS/scatter.png +0 -3
  39. runs/20260126_154351_DAVIS/test_markdowntable.txt +0 -5
  40. runs/20260126_154351_DAVIS/valid_markdowntable.txt +0 -14
  41. runs/20260126_161739_DAVIS/Morgan_CNN_logits.npy +0 -3
  42. runs/20260126_161739_DAVIS/curves_sorted.png +0 -3
  43. runs/20260126_161739_DAVIS/loss_curve.png +0 -3
  44. runs/20260126_161739_DAVIS/loss_curve_iter.pkl +0 -3
  45. runs/20260126_161739_DAVIS/predictions_test.csv +0 -2578
  46. runs/20260126_161739_DAVIS/residuals.png +0 -3
  47. runs/20260126_161739_DAVIS/run_summary.json +0 -37
  48. runs/20260126_161739_DAVIS/scatter.png +0 -3
  49. runs/20260126_161739_DAVIS/test_markdowntable.txt +0 -5
  50. runs/20260126_161739_DAVIS/valid_markdowntable.txt +0 -14
.gitignore CHANGED
@@ -1 +1,27 @@
1
- .venv
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Python
2
+ .venv/
3
+ __pycache__/
4
+ *.pyc
5
+ *.pyo
6
+ *.egg-info/
7
+ .eggs/
8
+ dist/
9
+ build/
10
+
11
+ # IDE
12
+ .vscode/
13
+ .idea/
14
+ *.swp
15
+
16
+ # Logs & cache
17
+ *.log
18
+ .cache/
19
+ runs/*/events.out.tfevents.*
20
+
21
+ # Model artifacts (large files)
22
+ *.pt
23
+ *.npy
24
+
25
+ # OS
26
+ .DS_Store
27
+ Thumbs.db
INSTRUCTIONS.md ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # Hackathon Setup: DeepPurpose + Qdrant + UI (v2)
2
+
3
+ ## Architecture Overview
4
+ ```
5
+ ┌─────────────┐ ┌──────────────┐ ┌─────────────┐
6
+ │ Next.js UI │────▶│ FastAPI │────▶│ Qdrant │
7
+ │ (3000) │ │ (8000) │ │ (6333) │
8
+ └─────────────┘ └──────────────┘ └─────────────┘
9
+
10
+ ┌──────┴──────┐
11
+ │ DeepPurpose │
12
+ │ Model │
13
+ └─────────────┘
14
+ ```
15
+
16
+ ## Quick Start
17
+
18
+ ### 1. Start Qdrant (Vector Database)
19
+ ```bash
20
+ docker run -p 6333:6333 -p 6334:6334 qdrant/qdrant
21
+ ```
22
+
23
+ ### 2. Ingest Data (Phase 1)
24
+ ```bash
25
+ .venv\Scripts\python ingest_qdrant.py
26
+ ```
27
+ This will:
28
+ - Load the trained model from `runs/20260125_104915_KIBA`
29
+ - Generate embeddings for all drug-target pairs
30
+ - Compute **real PCA** projections (not fake first-3-dims!)
31
+ - Upload to Qdrant with pre-computed 3D coordinates
32
+
33
+ ### 3. Start API Server (Phase 2)
34
+ ```bash
35
+ .venv\Scripts\python server/api.py
36
+ ```
37
+ API endpoints:
38
+ - `GET /api/points?limit=500&view=combined` - Get 3D visualization data
39
+ - `POST /api/search` - Find similar drugs/targets
40
+ - `GET /health` - Check system status
41
+
42
+ ### 4. Start Frontend (Phase 3)
43
+ ```bash
44
+ cd ui && pnpm dev
45
+ ```
46
+ Open http://localhost:3000/explorer
47
+
48
+ ## What's Fixed (v2)
49
+
50
+ | Issue | Before | After |
51
+ |-------|--------|-------|
52
+ | PCA | First 3 dims (meaningless) | Real sklearn PCA |
53
+ | Data Order | Shuffled (broken alignment) | `shuffle=False` in DataLoader |
54
+ | Dummy Data | `"M" * 10` (fragile) | Valid Aspirin SMILES |
55
+ | Config | Duplicated | Shared `config.py` |
56
+ | Error Handling | None | Validation + helpful messages |
57
+ | Model Loading | Per-request | Cached at startup |
58
+
59
+ ## Best Model Results (Kept Runs)
60
+
61
+ | Dataset | CI | Pearson | Has model.pt |
62
+ |---------|-------|---------|--------------|
63
+ | BindingDB_Kd | **0.8083** | 0.7679 | No |
64
+ | DAVIS | 0.7914 | 0.5446 | No |
65
+ | KIBA | 0.7003 | 0.5219 | **Yes** |
66
+
67
+ *Note: KIBA run has the saved model, but BindingDB has best metrics.*
68
+
config.py ADDED
@@ -0,0 +1,39 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ """
2
+ Shared configuration for DeepPurpose + Qdrant Pipeline.
3
+ Used by: ingest_qdrant.py, server/api.py
4
+ """
5
+ import os
6
+
7
+ # --- MODEL CONFIG ---
8
+ # Best performing run with saved model.pt
9
+ BEST_MODEL_RUN = r"runs\20260125_104915_KIBA"
10
+
11
+ # Encoding config - MUST match what was used during training!
12
+ # Verified from config.pkl: Morgan + CNN
13
+ MODEL_CONFIG = {
14
+ "drug_encoding": "Morgan", # Morgan fingerprints
15
+ "target_encoding": "CNN", # CNN for protein sequences
16
+ "cls_hidden_dims": [1024, 1024, 512],
17
+ "hidden_dim_drug": 128,
18
+ "hidden_dim_protein": 128,
19
+ }
20
+
21
+ # Data source - best CI run for ground truth
22
+ PREDICTIONS_SOURCE = r"runs\20260125_080409_BindingDB_Kd\predictions_test.csv"
23
+
24
+ # --- QDRANT CONFIG ---
25
+ QDRANT_HOST = os.getenv("QDRANT_HOST", "localhost")
26
+ QDRANT_PORT = int(os.getenv("QDRANT_PORT", 6333))
27
+ COLLECTION_NAME = "bio_discovery"
28
+
29
+ # --- METRICS (from best runs) ---
30
+ METRICS = {
31
+ "KIBA": {"CI": 0.7003, "Pearson": 0.5219, "MSE": 0.0008},
32
+ "BindingDB_Kd": {"CI": 0.8083, "Pearson": 0.7679, "MSE": 0.6668},
33
+ "DAVIS": {"CI": 0.7914, "Pearson": 0.5446, "MSE": 0.4684},
34
+ }
35
+
36
+ # --- VALID SEQUENCES FOR API ---
37
+ # Minimal valid sequences for encoding (avoids dummy data issues)
38
+ VALID_DUMMY_DRUG = "CC(=O)OC1=CC=CC=C1C(=O)O" # Aspirin SMILES
39
+ VALID_DUMMY_TARGET = "MKTAYIAKQRQISFVKSHFSRQLEERLGLIEVQAPILSRVGDGTQDNLSGAEKAVQVKVKALPDAQFEVVHSLAKWKRQQIAAALEHHHHHH" # Short valid protein
runs/20260124_224109_KIBA/Morgan_CNN_logits.npy → data/kiba.tab RENAMED
@@ -1,3 +1,3 @@
1
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- oid sha256:61b5181334431487cd5661bb14d6c33591a29e458e9af29d613b9a3735c64b0c
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- size 94256
 
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  version https://git-lfs.github.com/spec/v1
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+ oid sha256:eb77bed3ba64cc0cd07e05ff7f4b94f94a866a54cf673bb2c798cfeb0ebe2322
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+ size 96551234
ingest_qdrant.py ADDED
@@ -0,0 +1,309 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ """
2
+ Phase 1: DeepPurpose -> Qdrant Ingestion Pipeline (v2 - Fixed)
3
+
4
+ Fixes applied:
5
+ - Proper PCA dimensionality reduction (not just first 3 dims)
6
+ - No shuffle to preserve data ordering
7
+ - Proper error handling and validation
8
+ - Shared config import
9
+ """
10
+ import os
11
+ os.environ["DGL_DISABLE_GRAPHBOLT"] = "1"
12
+
13
+ import sys
14
+ import numpy as np
15
+ import pandas as pd
16
+ import torch
17
+ import pickle
18
+ from sklearn.decomposition import PCA
19
+ from qdrant_client import QdrantClient
20
+ from qdrant_client.models import VectorParams, Distance, PointStruct
21
+ from DeepPurpose import utils, DTI as dp_models
22
+ import warnings
23
+ warnings.filterwarnings("ignore")
24
+
25
+ # Import shared config
26
+ from config import (
27
+ BEST_MODEL_RUN, MODEL_CONFIG,
28
+ QDRANT_HOST, QDRANT_PORT, COLLECTION_NAME, METRICS
29
+ )
30
+
31
+ def validate_model_path(run_dir: str) -> bool:
32
+ """Check if run directory contains valid model."""
33
+ model_path = os.path.join(run_dir, "model.pt")
34
+ if not os.path.exists(model_path):
35
+ print(f"[ERROR] No model.pt found in {run_dir}")
36
+ print(" Available runs with models:")
37
+ for d in os.listdir("runs"):
38
+ if os.path.exists(os.path.join("runs", d, "model.pt")):
39
+ print(f" - runs/{d}")
40
+ return False
41
+ return True
42
+
43
+ def load_model(run_dir: str):
44
+ """Load DeepPurpose model with validation."""
45
+ if not validate_model_path(run_dir):
46
+ return None
47
+
48
+ print(f"[1/6] Loading Model from {run_dir}...")
49
+
50
+ # Load the config.pkl if it exists for exact config match
51
+ config_path = os.path.join(run_dir, "config.pkl")
52
+ if os.path.exists(config_path):
53
+ with open(config_path, "rb") as f:
54
+ config = pickle.load(f)
55
+ print(" Using saved config.pkl")
56
+ # Override result_folder to current directory (old path may be stale)
57
+ config["result_folder"] = run_dir
58
+ else:
59
+ # Fallback to hardcoded config
60
+ config = utils.generate_config(
61
+ drug_encoding=MODEL_CONFIG["drug_encoding"],
62
+ target_encoding=MODEL_CONFIG["target_encoding"],
63
+ cls_hidden_dims=MODEL_CONFIG["cls_hidden_dims"],
64
+ train_epoch=1, LR=1e-4, batch_size=256,
65
+ result_folder=run_dir
66
+ )
67
+ print(" Using hardcoded config (no config.pkl found)")
68
+
69
+ model = dp_models.model_initialize(**config)
70
+ model.load_pretrained(os.path.join(run_dir, "model.pt"))
71
+ model.model.eval()
72
+
73
+ device = torch.device('cuda' if torch.cuda.is_available() else 'cpu')
74
+ model.model.to(device)
75
+ print(f" Model loaded on {device}")
76
+
77
+ return model
78
+
79
+ def load_data(dataset_name: str = "KIBA") -> pd.DataFrame:
80
+ """
81
+ Load DTI dataset from TDC (Therapeutics Data Commons).
82
+ We need the original Drug/Target sequences to generate embeddings.
83
+ """
84
+ print(f"[2/6] Loading {dataset_name} Dataset from TDC...")
85
+
86
+ from tdc.multi_pred import DTI
87
+ data = DTI(name=dataset_name)
88
+
89
+ # Get just the test split (smaller, faster for demo)
90
+ split = data.get_split()
91
+ df = split['test'] # Use test set
92
+
93
+ # TDC uses different column names
94
+ df = df.rename(columns={'Drug': 'Drug', 'Target': 'Target', 'Y': 'Label'})
95
+
96
+ print(f" Loaded {len(df)} test samples")
97
+ print(f" Columns: {list(df.columns)}")
98
+ print(f" Sample Drug (SMILES): {df['Drug'].iloc[0][:50]}...")
99
+ print(f" Sample Target (first 50 aa): {df['Target'].iloc[0][:50]}...")
100
+
101
+ return df
102
+
103
+ def generate_embeddings(model, df: pd.DataFrame):
104
+ """
105
+ Generate embeddings WITHOUT shuffling to preserve order alignment.
106
+ Returns: (drug_embeddings, target_embeddings, labels)
107
+ """
108
+ print("[3/6] Generating Embeddings (no shuffle)...")
109
+
110
+ drugs = df['Drug'].values
111
+ targets = df['Target'].values
112
+ labels = df['Label'].values
113
+
114
+ drug_encoding = model.config['drug_encoding']
115
+ target_encoding = model.config['target_encoding']
116
+
117
+ print(f" Encoding {len(drugs)} drugs with {drug_encoding}...")
118
+ print(f" Encoding {len(targets)} targets with {target_encoding}...")
119
+
120
+ # data_process returns DataFrames with encoded columns
121
+ train_df, val_df, test_df = utils.data_process(
122
+ drugs, targets, labels,
123
+ drug_encoding, target_encoding,
124
+ split_method='random',
125
+ frac=[0.01, 0.01, 0.98], # Mostly test
126
+ random_seed=42
127
+ )
128
+
129
+ # Combine all DataFrames
130
+ all_df = pd.concat([train_df, val_df, test_df], ignore_index=True)
131
+ print(f" Combined {len(all_df)} samples")
132
+
133
+ # Create proper Dataset using DeepPurpose's loader
134
+ from DeepPurpose.utils import data_process_loader
135
+
136
+ config = {
137
+ 'drug_encoding': drug_encoding,
138
+ 'target_encoding': target_encoding
139
+ }
140
+
141
+ # Create loader - pass indices, labels, and the dataframe with config
142
+ indices = list(range(len(all_df)))
143
+ label_values = all_df['Label'].values
144
+ dataset = data_process_loader(indices, label_values, all_df, **config)
145
+
146
+ # Create DataLoader WITHOUT shuffling - CRITICAL!
147
+ loader = torch.utils.data.DataLoader(
148
+ dataset,
149
+ batch_size=64,
150
+ shuffle=False,
151
+ drop_last=False
152
+ )
153
+
154
+ device = next(model.model.parameters()).device
155
+ print(f" Running inference on {device}... ({len(dataset)} samples)")
156
+
157
+ all_drug_emb = []
158
+ all_target_emb = []
159
+ all_labels = []
160
+
161
+ with torch.no_grad():
162
+ for v_d, v_p, label in loader:
163
+ v_d = v_d.to(device)
164
+ v_p = v_p.to(device)
165
+
166
+ emb_drug = model.model.model_drug(v_d).cpu().numpy()
167
+ emb_target = model.model.model_protein(v_p).cpu().numpy()
168
+
169
+ all_drug_emb.append(emb_drug)
170
+ all_target_emb.append(emb_target)
171
+ all_labels.extend(label.numpy().tolist())
172
+
173
+ drug_embeddings = np.vstack(all_drug_emb)
174
+ target_embeddings = np.vstack(all_target_emb)
175
+
176
+ print(f" Drug embeddings: {drug_embeddings.shape}")
177
+ print(f" Target embeddings: {target_embeddings.shape}")
178
+
179
+ return drug_embeddings, target_embeddings, np.array(all_labels)
180
+
181
+ def compute_3d_projections(drug_emb: np.ndarray, target_emb: np.ndarray):
182
+ """
183
+ Compute REAL PCA projections for 3D visualization.
184
+ """
185
+ print("[4/6] Computing PCA projections...")
186
+
187
+ combined = np.hstack([drug_emb, target_emb])
188
+
189
+ pca = PCA(n_components=3)
190
+ combined_3d = pca.fit_transform(combined)
191
+
192
+ pca_drug = PCA(n_components=3)
193
+ drug_3d = pca_drug.fit_transform(drug_emb)
194
+
195
+ pca_target = PCA(n_components=3)
196
+ target_3d = pca_target.fit_transform(target_emb)
197
+
198
+ print(f" Explained variance (combined): {pca.explained_variance_ratio_.sum():.2%}")
199
+ print(f" Explained variance (drug): {pca_drug.explained_variance_ratio_.sum():.2%}")
200
+ print(f" Explained variance (target): {pca_target.explained_variance_ratio_.sum():.2%}")
201
+
202
+ return drug_3d, target_3d, combined_3d
203
+
204
+ def upload_to_qdrant(
205
+ df: pd.DataFrame,
206
+ drug_emb: np.ndarray,
207
+ target_emb: np.ndarray,
208
+ drug_3d: np.ndarray,
209
+ target_3d: np.ndarray,
210
+ combined_3d: np.ndarray,
211
+ labels: np.ndarray
212
+ ):
213
+ """Upload vectors and metadata to Qdrant."""
214
+ print(f"[5/6] Connecting to Qdrant ({QDRANT_HOST}:{QDRANT_PORT})...")
215
+
216
+ try:
217
+ client = QdrantClient(host=QDRANT_HOST, port=QDRANT_PORT, timeout=10)
218
+ client.get_collections()
219
+ except Exception as e:
220
+ print(f"[ERROR] Cannot connect to Qdrant: {e}")
221
+ print(" Make sure Qdrant is running:")
222
+ print(" docker run -p 6333:6333 -p 6334:6334 qdrant/qdrant")
223
+ return False
224
+
225
+ drug_dim = drug_emb.shape[1]
226
+ target_dim = target_emb.shape[1]
227
+
228
+ existing = [c.name for c in client.get_collections().collections]
229
+ if COLLECTION_NAME in existing:
230
+ print(f" Collection '{COLLECTION_NAME}' exists. Recreating...")
231
+
232
+ client.recreate_collection(
233
+ collection_name=COLLECTION_NAME,
234
+ vectors_config={
235
+ "drug": VectorParams(size=drug_dim, distance=Distance.COSINE),
236
+ "target": VectorParams(size=target_dim, distance=Distance.COSINE),
237
+ }
238
+ )
239
+ print(f" Collection created: drug={drug_dim}d, target={target_dim}d")
240
+
241
+ print("[6/6] Uploading points...")
242
+
243
+ drugs = df['Drug'].values
244
+ targets = df['Target'].values
245
+
246
+ points = []
247
+ for i in range(len(df)):
248
+ payload = {
249
+ "smiles": str(drugs[i]),
250
+ "target_seq": str(targets[i])[:500],
251
+ "label_true": float(labels[i]),
252
+ "pca_drug": drug_3d[i].tolist(),
253
+ "pca_target": target_3d[i].tolist(),
254
+ "pca_combined": combined_3d[i].tolist(),
255
+ "affinity_class": "high" if labels[i] > 7 else "medium" if labels[i] > 5 else "low",
256
+ }
257
+
258
+ point = PointStruct(
259
+ id=i,
260
+ vector={
261
+ "drug": drug_emb[i].tolist(),
262
+ "target": target_emb[i].tolist()
263
+ },
264
+ payload=payload
265
+ )
266
+ points.append(point)
267
+
268
+ if len(points) >= 100:
269
+ client.upsert(collection_name=COLLECTION_NAME, points=points)
270
+ points = []
271
+ print(f" Uploaded {i+1}/{len(df)}", end='\r')
272
+
273
+ if points:
274
+ client.upsert(collection_name=COLLECTION_NAME, points=points)
275
+
276
+ print(f"\n ✓ Successfully indexed {len(df)} points!")
277
+ return True
278
+
279
+ def main():
280
+ print("=" * 60)
281
+ print(" DEEPPURPOSE -> QDRANT INGESTION PIPELINE (v2)")
282
+ print("=" * 60)
283
+
284
+ model = load_model(BEST_MODEL_RUN)
285
+ if not model:
286
+ sys.exit(1)
287
+
288
+ # Load KIBA dataset from TDC (the model was trained on KIBA)
289
+ df = load_data("KIBA")
290
+ if df is None:
291
+ sys.exit(1)
292
+
293
+ drug_emb, target_emb, labels = generate_embeddings(model, df)
294
+ drug_3d, target_3d, combined_3d = compute_3d_projections(drug_emb, target_emb)
295
+ success = upload_to_qdrant(df, drug_emb, target_emb, drug_3d, target_3d, combined_3d, labels)
296
+
297
+ if success:
298
+ print("\n" + "=" * 60)
299
+ print(" INGESTION COMPLETE")
300
+ print("=" * 60)
301
+ print(f" Collection: {COLLECTION_NAME}")
302
+ print(f" Points: {len(df)}")
303
+ print(f" Next: python -m uvicorn server.api:app --reload")
304
+ else:
305
+ print("\n[FAILED] Check errors above.")
306
+ sys.exit(1)
307
+
308
+ if __name__ == "__main__":
309
+ main()
old/check_imports.txt DELETED
Binary file (1.4 kB)
 
old/predictions_test.csv DELETED
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1943
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1944
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1945
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1946
- 5.0,5.098994731903076
1947
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1948
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1949
- 7.721246399047171,5.9255690574646
1950
- 5.0,5.167634963989258
1951
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1952
- 5.142667503568732,6.1469597816467285
1953
- 5.0,5.784704208374023
1954
- 5.0,4.83413028717041
1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2017
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2018
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2019
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2020
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2021
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2022
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2023
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2024
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2025
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2026
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2027
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2028
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2029
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2030
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2031
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2039
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2040
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2041
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2042
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2043
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2044
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2045
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2046
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2047
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2048
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2049
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2050
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2051
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2052
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2053
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2054
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2055
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2056
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2057
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2058
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2059
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2060
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2064
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2065
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2066
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2068
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2069
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2070
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2071
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2072
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2073
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2076
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2077
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2078
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2079
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2080
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2081
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2082
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2083
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2084
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2085
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2086
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2087
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2088
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2089
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2090
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2091
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2092
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2093
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2095
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2096
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2097
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2098
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2099
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2100
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2101
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2102
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2103
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2104
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2105
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2106
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2107
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2108
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2109
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2110
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2111
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2112
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2113
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2114
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2115
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2118
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2120
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2121
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2122
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2123
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2125
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2161
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2166
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2202
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2250
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1900
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1911
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1914
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1918
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1920
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1930
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1932
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1933
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1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
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1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2025
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2030
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2031
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2033
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2034
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2035
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2071
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2090
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2096
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2100
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2101
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2102
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2103
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2104
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2107
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2110
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2111
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1900
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1911
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1914
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1918
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1920
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1930
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1931
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1932
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1933
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1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
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1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2015
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2031
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2050
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2090
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2096
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2100
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2102
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2110
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1800
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1900
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1911
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1913
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1914
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1917
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1918
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1920
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1921
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1929
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1930
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1932
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1933
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1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
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1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2017
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2018
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2019
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2020
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2021
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2022
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2023
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2027
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2028
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2029
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2031
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2040
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2063
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2065
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2066
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2067
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2068
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2070
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2071
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2075
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2076
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2078
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2079
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2080
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2081
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2082
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2083
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2084
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2085
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2087
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2088
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2089
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2090
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2093
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2096
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2097
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2099
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2100
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2101
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2102
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2103
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2107
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2108
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2109
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2110
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2111
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2112
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2113
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2118
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2119
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2120
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2122
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2123
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2124
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2125
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2126
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2127
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2128
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2130
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2132
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2156
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2157
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2160
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2161
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2162
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2163
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2164
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2165
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2166
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2169
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2171
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2173
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2178
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2180
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2182
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2183
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2184
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