Upload 6 files

data/processed/embeddings.pkl

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c1b762b7245a4b3741327b7df504a5fc01aa71cb123dab7589e4d397fce493a6
+size 10234

data/processed/generate_dummy_embeddings.py

@@ -0,0 +1,14 @@
+import torch
+import pickle
+
+# Example SMILES strings
+smiles_list = ["CC(=O)OC1=CC=CC=C1C(=O)O", "C1CCCCC1", "CCN(CC)CC"]
+
+# Create 256-D random embeddings
+embeddings_dict = {smi: torch.randn(256) for smi in smiles_list}
+
+# Save to embeddings.pkl
+with open("data/processed/embeddings.pkl", "wb") as f:
+    pickle.dump(embeddings_dict, f)
+
+print("Saved dummy embeddings to data/processed/embeddings.pkl")

data/protein_target.fasta

@@ -0,0 +1,2 @@
+>Target_Protein_Demo
+MKTAYIAKQRQISFVKSHFSRQDILDLIC

data/raw/test_smiles.csv

@@ -0,0 +1,4 @@
+smiles
+CCO
+CC(=O)O
+CC(=O)OC1=CC=CC=C1C(=O)O

data/raw/zone_iv_synthetic.csv

@@ -0,0 +1,7 @@
+smiles,shelf_life_days
+CCO,365
+CC(=O)O,400
+CC(=O)OC1=CC=CC=C1C(=O)O,300
+CCC,450
+C1CCCCC1,500
+C1=CC=CC=C1,480