feat(download_metanetx): generate sig alphabet with nbit and neighbors

brsynth · Oct 27, 2023 · 8b749d6 · 8b749d6
1 parent a898d9c
commit 8b749d6
Showing 1 changed file with 14 additions and 1 deletion.
diff --git a/src/paper/dataset/download_metanetx.py b/src/paper/dataset/download_metanetx.py
@@ -287,5 +287,18 @@ def filter(smi, radius, verbose=False):
             allHsExplicit=False,
         )
         Alphabet.fill(df["SMILES"].tolist(), verbose=True)
-        Alphabet.save(falphabet_nbit)
+        Alphabet.save(args.path["alphabet_sig_nbit"])
+        Alphabet.printout()
+
+    if not os.path.isfile(args.path["alphabet_sig_neigh_nbit"]):
+        print("Build Signature alphabet (nbit, neighbors)")
+        df = pd.read_csv(args.path["dataset"] + ".csv")
+        Alphabet = SignatureAlphabet(
+            radius=args.parameters_radius_int,
+            nBits=2048,
+            neighbors=True,
+            allHsExplicit=False,
+        )
+        Alphabet.fill(df["SMILES"].tolist(), verbose=True)
+        Alphabet.save(args.path["alphabet_sig_neigh_nbit"])
         Alphabet.printout()