← сравнение complex #516 3D Viewer

Complex #516 — Ru(2)

GT: {"O": 1} · Δ = -1.00
{"O": 1}
Ground Truth
1.000
Single-lig
0.000
Sequential
-1.000
Δ Sequential
Single-ligand (v1) — 90 candidates
Pred: {"S": 1, "O": 1}
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
Sequential multi-lig (v2) — 90 candidates
Pred: {"S": 1, "O": 1}
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#2 Cc1occc2=[S]->[Ru+][O]c12 0.993
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#3 CC1[C]2(C)[C]3(C)[C]4(C)[C]1(C)[Ru+2]234 0.959
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#4 C[C]12[C]3(C)[C]4(C)[C]5(C)[C]1(C)[Ru+]2345 0.874
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#5 CC1=C(C)[C]2(C)[Ru+2][C]2(C)C1C 0.011
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#6 Cc1occc(=S)c1[O][Ru+] 0.002
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#7 Cc1occc(=[S]->[Ru+2])c1[O-] 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#8 Cc1oc[cH]2->[Ru+][O]c1c2=S 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#9 Cc1occc(=S)c1[O-]->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#10 Cc1c([O-])c(=S)cc[o]1->[Ru+2] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000
#11 Cc1oc[cH](->[Ru+2])c(=S)c1[O-] 0.000