← сравнение complex #6627 3D Viewer

Complex #6627 — Os(2)

GT: {"N": 1, "O": 1} · Δ = -0.33
{"N": 1, "O": 1}
Ground Truth
0.333
Single-lig
0.000
Sequential
-0.333
Δ Sequential
Single-ligand (v1) — 108 candidates
Pred: {"N": 1, "O": 1}
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
Sequential multi-lig (v2) — 108 candidates
Pred: {"N": 1, "O": 1}
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#2 O=C1C[NH2]->[Os+][O]1 0.741
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#3 CC(C)[c]12->[Os+2]3456<-[cH]([cH]->31)[c]->4(C)[cH]->5[cH]->62 0.169
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#4 Cc1ccc(C(C)C)[cH]2->[Os+2]<-[cH]12 0.114
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#5 O=C1C[NH2]->[Os+2]<-[O-]1 0.019
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#6 O=C([O-])C[NH2]->[Os+2] 0.014
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#7 NCC(=O)[O][Os+] 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#8 Cc1ccc(C(C)C)[cH](->[Os+2])c1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#9 NCC1[O][Os+]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#10 [O-]C1C[NH2]->[Os+2]<-[O]=1 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#11 Cc1ccc(C(C)C)c[cH]1->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#12 NCC(=O)[O-]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000
#13 NCC([O-])=[O]->[Os+2] 0.000