diff --git a/generated_molecules.csv b/generated_molecules.csv index fee7dbc4e290be0d8fb1b561586a6e1ec94a9fc7..a27f9c1a80ca7705c1904983eab2ca3934e7d9a2 100644 --- a/generated_molecules.csv +++ b/generated_molecules.csv @@ -10,178 +10,205 @@ smiles,count [*]S,1 [*][C@H],1 [*]CC,1 -[*]CN,1 [*]OC,1 [*]CO,1 [*]NC,1 +[*]CN,1 [*]SC,1 [*]N[C@@H],1 [*]/C,1 -[*]CCl,1 -[*]NO,1 -[*]CS,1 -[*]CCC,1 -[*]CCN,1 -[*]C=C,1 +[*]C#C,1 [*]C#N,1 -[*]NCC,1 -[*]CNC,1 +[*]CO[C@H],1 [*]CNS,1 -[*]N/N,1 [*]OCC,1 -[*]C#C,1 -[*]COC,1 +[*]CCC,1 +[*]NCC,1 +[*]C=C,1 +[*]SCC,1 +[*]CCN,1 [*]CN[C@H],1 -[*][C@@H](O),1 +[*]CC[C@@],1 +[*]CNC,1 +[*][C@@H](C),1 +[*]C(F),1 +[*]CC=C,1 [*]N(C),1 [*]C(C),1 -[*]CCCC,1 -[*]NCCC,1 -[*][C@H](O),1 -[*]CC#N,1 +[*]C#CC,1 +[*][C@H](C),1 [*]S(C),1 -[*]C(F),1 -[*]CC#C,1 -[*]OCCO,1 -[*][C@H](N),1 -[*]CCCN,1 -[*]CCNC,1 -[*]CN=C,1 +[*]C(N),1 +[*]CCCC,1 [*]/C=C,1 -[*][C@@H](N),1 +[*]OCCN,1 +[*]CC#N,1 [*]C(=O),1 +[*]C(=C),1 [*]OC(C),1 -[*]C1CC1,1 -[*]C(C)C,1 [*]N(C)C,1 -[*]NC(C),1 -[*]N(CC),1 [*]S(=O),1 -[*]CCCCC,1 +[*]C(=N),1 +[*]OC(F),1 +[*]CN(C),1 +[*]C(C)N,1 +[*]OCC#C,1 +[*][C@H](C)N,1 +[*]C1CC1,1 +[*]C(C)C,1 [*]C(=O)O,1 +[*]C(=O)C,1 [*]C(=O)N,1 [*]NC(=O),1 -[*]C=C(C),1 -[*]CCC(C),1 -[*]OC(=O),1 +[*]C(=N)N,1 +[*]C(C)=O,1 +[*]OC(C)C,1 [*]CC(=O),1 -[*]C1CCC1,1 -[*]CN(CC),1 -[*]C1CNC1,1 -[*]NC(=N),1 -[*]c1ccsc1,1 -[*]c1cnc[nH]1,1 -[*]c1c[nH]cn1,1 -[*]C(=O)OC,1 -[*]N1CCC[C@H]1,1 -[*]C1CCCC1,1 -[*]n1cncn1,1 -[*]CC(=O)O,1 +[*]C(C#C),1 +[*]c1cn[nH]c1,1 +[*]c1ccn[nH]1,1 [*]N1CCCC1,1 -[*]NC(=O)O,1 -[*]c1cscc1,1 -[*]CNC(=N),1 -[*]C=C(C)C,1 +[*]C(F)(F),1 +[*]c1ccco1,1 +[*]N1CCC[C@@H]1,1 +[*]C(=O)OC,1 +[*]C(=O)CC,1 +[*]C(=O)NN,1 +[*]NC(=O)N,1 +[*]C(=O)NC,1 +[*]n1cncc1,1 +[*]OC(C)=O,1 +[*]C(=O)NS,1 +[*]NC(=O)C,1 +[*]CCC(=O),1 +[*]c1ccc[nH]1,1 +[*]n1cccn1,1 +[*]C(C)(C),1 [*]n1ccnc1,1 -[*]OC(=O)O,1 +[*]C(=O)CN,1 +[*]c1cccs1,1 [*]c1ccccc1,1 -[*]Cn1cncn1,1 -[*]N1CCCCC1,1 -[*]N1CCOCC1,1 [*]c1cccnc1,1 -[*]C1=NCCN1,1 -[*]OC(=O)/C,1 -[*]C1CCCCC1,1 -[*]N1CCC[C@H]1C,1 +[*]c1cncnc1,1 +[*]C(F)(F)F,1 +[*]C1CCCCN1,1 +[*]C(=O)N/N,1 +[*]C1CCOCC1,1 +[*]C(=O)NCC,1 +[*]N1CCOCC1,1 +[*]C(=O)NNC,1 +[*]NC(=O)CS,1 +[*]C(=O)OCC,1 +[*]c1ccncc1,1 +[*]N1CCCCC1,1 +[*]NC(=O)CO,1 [*]S(C)(=O),1 -[*]NC(C)(C),1 -[*]CCCC(=O),1 -[*]CNC(=N)N,1 -[*]Cc1ccccc1,1 -[*]NCc1sccc1,1 -[*]Cc1ccccn1,1 +[*]NC(=O)NC,1 +[*]c1ccccn1,1 +[*]NC(=O)CN,1 [*]Oc1ccccc1,1 -[*]Nc1ccccc1,1 -[*]N1CCCCCC1,1 -[*]c1nc(C)c[nH]1,1 -[*]NCc1ccccn1,1 -[*]NCc1ccccc1,1 -[*]CCN1CCCCC1,1 -[*]CCc1ccccc1,1 -[*]CCC1CCCCC1,1 -[*]COc1ccccc1,1 -[*]C(NC(C)=O),1 -[*]SCc1ccccc1,1 +[*]c1ccccc1N,1 +[*]OC1CCCCC1,1 +[*]C(=O)NCCC,1 +[*]c1ccccc1Cl,1 +[*]C(=O)NCCN,1 +[*]S(=O)(=O),1 +[*]CN1CCOCC1,1 +[*]c1ccccc1C,1 +[*]c1ccccc1F,1 +[*]c1cnn(C)c1,1 +[*]C(=O)NC(C),1 +[*]n1nc(C)cc1,1 +[*]C1NC[C@@H](C)N1,1 +[*]n1cnc(C)c1,1 [*]S(C)(=O)=O,1 -[*]c1ccc(O)cc1,1 -[*]N1C(=O)CCC1,1 -[*]N1C(=O)OC[C@H]1,1 +[*][C@@H](NC(C)=O),1 +[*]S(=O)(=O)N,1 +[*]OCc1ccccc1,1 +[*]c1cccc(F)c1,1 [*]c1ccc(F)cc1,1 -[*]c1ccc(C)cc1,1 -[*]C1NC(=O)CC1,1 -[*]C1SC(=O)NC1,1 -[*]c1ccc(N)cc1,1 -[*]c1cccc(O)c1,1 -[*]c1ccc(Cl)cc1,1 -[*]c1c(F)cccc1,1 -[*]c1ccc(OC)cc1,1 -[*]Cc1ccc(O)cc1,1 -[*]C1C(=O)NCCN1,1 -[*]C(=O)N1CCC[C@H]1,1 -[*]Oc1cccc(Cl)c1,1 -[*]Nc1cccc(Cl)c1,1 -[*]CN1CCN(C)CC1,1 -[*]Oc1ccc(Cl)cc1,1 -[*]c1n[nH]c2c1CCCC2,1 -[*]OC(=O)c1cccs1,1 -[*]n1nnc2ccccc21,1 -[*]c1ccc(OC)cc1C,1 -[*]NC(=O)c1ccco1,1 -[*]c1c[nH]c2ccccc12,1 -[*]c1nnc2ccccn12,1 -[*]c1csc2ccccc12,1 -[*]c1cc(F)cc(F)c1,1 -[*]c1ccc(Cl)c(Cl)c1,1 -[*]Sc1nc2ccccc2o1,1 -[*]NC(=O)c1ccccc1,1 -[*]c1c(C)cc(O)cc1,1 -[*]C1COc2ccccc2O1,1 -[*]OC(=O)c1ccccc1,1 -[*]N1CC2CCC(C2)C1,1 -[*]c1ccc2ccccc2c1,1 -[*]Sc1nc2ccccc2[nH]1,1 -[*]Oc1cccc2ccccc12,1 -[*]Nc1cccc2ccccc12,1 -[*]Nc1ccnc2ccccc12,1 -[*]C(=O)N1C[C@@H](F)C[C@H]1,1 -[*]c1ccc2c(c1)OCO2,1 -[*]c1ccc(C(=O)O)cc1,1 -[*]CNc1ccc2ccccc2c1,1 -[*]n1cnc2ccccc2c1=O,1 -[*]NC(=O)c1ccc(C)cc1,1 -[*]Nc1ccc(C(=O)O)cc1,1 -[*]N1C(=O)NC(C)(C)C1,1 -[*]OC(=O)c1ccc(O)cc1,1 -[*]c1cccc(C(F)(F)F)c1,1 -[*]N1C(=O)CSc2ccccc21,1 -[*]N1C(=O)COc2ccccc21,1 -[*]N1CCN(c2ccccc2)CC1,1 -[*]C(=O)N1CCc2ccccc21,1 -[*]N1CCC(c2ccccc2)CC1,1 +[*]c1cccc(Cl)c1,1 +[*]C1CC(=O)NN1,1 +[*]c1ccnc(N)n1,1 +[*]c1ccc(O)cc1,1 +[*]C1CC(=O)NC1,1 +[*]c1ccc(O)nn1,1 +[*]C(=O)N1CCCC1,1 +[*]C(=O)NNC(=O),1 +[*]C(=O)OCC(=O),1 +[*]CC1OC(=O)CC1,1 +[*]C1=NNC(=O)CC1,1 +[*]C(=O)NNC(=O)C,1 +[*]C1CCCN(CC#C)C1,1 +[*]Cc1cccc(=O)n1O,1 +[*]C1(C)SCC(=O)N1,1 +[*]Cc1ccc2cc[nH]c2c1,1 +[*]c1cccc2c1CNCC2,1 +[*]c1cncc2c1CCCC2,1 +[*]CN1CCc2cncnc2C1,1 +[*]C(Nc1ccc(C)cc1),1 +[*]Nc1cnc2ccccc2n1,1 +[*]c1nc2cc(N)ccc2o1,1 +[*]NCc1cc2ccccc2nc1,1 +[*]N1C(=O)CC(=O)NC1,1 +[*]N(C)Cc1noc(CC)n1,1 +[*]COc1cccc2cccnc12,1 +[*]C#Cc1ccnc(OCC)c1,1 +[*]c1ccc(Cl)c2c1CNC2,1 +[*]c1cn(C)c(=O)[nH]c1=O,1 +[*]C(=O)Nc1ccc(Cl)cc1,1 +[*]Nc1ncc2c(n1)CCCC2,1 +[*]c1ccnc(C2CCCN2)n1,1 +[*]c1ccc(CC(=O)NO)s1,1 +[*]N1C2CCCC1CC(=O)C2,1 +[*]C(=O)c1cc(CCC)ccc1,1 +[*]NCc1cccc(C(=O)O)c1,1 +[*]N1CCN(Cc2ccco2)CC1,1 +[*]C(=O)N1CC2CCNCC2C1,1 +[*]c1cccc(N2CCOCC2)n1,1 [*]Nc1ccnc2cc(Cl)ccc12,1 -[*]CCN1C(=O)[C@@H]2CCCC[C@H]2C1,1 -[*]c1ccc(-c2ccccc2)cc1,1 -[*]C(=O)N1C=CC(F)(F)CC1,1 -[*]NC(=O)c1ccc2ccccc2c1,1 -[*]N1c2cccc3cccc(c23)S1,1 -[*]N1CCN(c2ccc(O)cc2)CC1,1 -[*]c1ccc2nc(N)[nH]c(=O)c2c1,1 -[*]NC(=O)c1ccc(OC)c(OC)c1,1 -[*]CN1CCN(c2cccc(Cl)c2)CC1,1 -[*]c1ccc(OC(F)(F)C(F)F)cc1,1 -[*]NCCC12CC3CC(CC(C3)C1)C2,1 -[*]N1CCN(Cc2cc(C)ccc2C)CC1,1 -[*]CN1CCC2(C=Cc3ccccc32)CC1,1 -[*]CN1C(=O)c2cc3ccccc3cc2C1,1 -[*]CN1C(=O)C2C3C=CC(C3)C2C1,1 -[*]c1ccc(C#Cc2cccc(OC)c2)cc1,1 +[*]CCc1nc2cc(N)ccc2o1,1 +[*]Cc1c[nH]c2nc(O)nc-2c1,1 +[*]c1ccc(C(=O)O)c(O)c1,1 +[*]C(=O)CC1(C#N)CCOCC1,1 +[*]c1ccc(CCN=C(NN)N)o1,1 +[*]c1ccc2c(c1)OC(=O)C2,1 +[*]c1ccc(S(N)(=O)=O)cc1,1 +[*]C(=O)Nc1c[nH]c(=O)[nH]c1=O,1 +[*]c1nc2c(c(=O)[nH]1)COCC2,1 +[*]NC(=O)c1ccc(F)c(F)c1,1 +[*]Cc1ccnc2c1CC[C@@H]1CNCCN21,1 +[*]c1cc(=O)c2cc(N)ccc2o1,1 +[*]NC(=O)Nc1nc2c(s1)CCC2,1 +[*]c1cc(C)nc2ccc3nc[nH]c3c12,1 +[*]c1cnc2ccc(NC(C)=O)cn12,1 +[*]c1cc(=O)c2cc(OC)ccc2o1,1 +[*]NC(=O)c1cc2cc(Cl)ccc2s1,1 +[*]NC(=O)C1CCCN([C@@H](C)CC)C1,1 +[*]C(=O)N1CCN(C)C(C)(C)C1,1 +[*]C(=O)Nc1ccc2nc(C)sc2c1,1 +[*]OC1CCN(Cc2ccc(Cl)s2)CC1,1 +[*]C1CCN(C(CN)c2ccccc2)CC1,1 +[*]c1ccc(NCc2cccc(O)c2)cc1,1 +[*]N1CC(NC(=O)C2CCCCC2)CC1,1 +[*]NC(=O)c1cc2c([nH]c1=O)CCC2,1 +[*]c1ccc(SC(F)(F)C(=O)O)cc1,1 +[*]c1ccc(C(=O)NCc2ccco2)cc1,1 +[*]N1CC(OC)C2=C1CC(C)(C)NS2,1 +[*]C1=NCC(=O)Nc2cc(OC)ccc21,1 +[*]c1ccc(-c2cccc3[nH]ccc23)nc1,1 +[*]c1ccnc(COc2ccc(CO)cc2)n1,1 +[*]c1cc2c(c(C(=O)O)c1)OCCNC2,1 +[*]NCc1cc2n(n1)-c1ccccc1CCC2,1 +[*]Nc1cc(=O)oc2c1ccc1ccccc12,1 +[*]c1ccc(NC(=N)c2ccc(Cl)s2)cc1,1 +[*]c1cc(C(F)(F)F)nn1-c1ccccc1,1 +[*]C1CNCc2ncnc(CCc3ccccc3)c21,1 +[*]c1ccc(Cl)c2c1NS(=O)(=O)C/C2,1 +[*]NC(=O)C12CC3CC(CC(C3)C1)C2,1 +[*]Oc1ccc2oc(CCN3CCC[C@H]3C)cc2c1,1 +[*]N1C(=O)CC(N2CC(C)CC(C)C2)C1,1 +[*]C(=O)N1CC(=O)Nc2c(C)cccc2C1,1 +[*]NCc1cccc(-c2c[nH]c(=O)[nH]c2=O)c1,1 +[*]C1CNCCc2cc(Cl)c(OCCC)c(O)c21,1 +[*]c1cnc(NC)c(-c2ccc(OC)cc2)n1,1 diff --git a/icons/icon_100.png b/icons/icon_100.png index 1f023fcdea721781c248f4f75e852703b1a178e9..4f22f9858d3f1872e76f44e12488bde8075417f3 100644 Binary files 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@@ class VariationHandlers: # No variations returned ≠ UI failure — show empty grid if not variations: - print("⚠ No variations generated — returning empty gallery.") + print(" No variations generated — returning empty gallery.") return [], input_smiles, "" self.current_variations = variations @@ -73,7 +73,7 @@ class VariationHandlers: # Build gallery items for Gradio # ------------------------------------------------------------ gallery_items = [] - print("\n📦 Building gallery_items...\n") + print("\n Building gallery_items...\n") for i, v in enumerate(variations): img = v["image"] @@ -83,14 +83,14 @@ class VariationHandlers: print(f" SMILES: {smi}") print(f" Image type: {type(img)}") try: - print(f" Image size: {img.size}") + print(f"Image size: {img.size}") except: - print(" ⚠ Could not read image size") + print("Could not read image size") gallery_items.append((img, smi)) print("\n==============================") - print("🎉 Returning data to UI") + print("Returning data to UI") print(f"Total gallery items: {len(gallery_items)}") print("==============================\n")