← сравнение complex #254 3D Viewer

Complex #254 — Ru(3)

GT: {"S": 1, "O": 1, "N": 1} · Δ = +0.00
{"S": 1, "O": 1, "N": 1}
Ground Truth
0.000
Single-lig
0.000
Sequential
+0.000
Δ Sequential
Single-ligand (v1) — 78 candidates
Pred: {"S": 1}
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 [Ru+3]<-[cH]1cccnc1 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1ccncc1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
Sequential multi-lig (v2) — 78 candidates
Pred: {"S": 2}
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 C[S](C)(=O)->[Ru+3] 0.001
#2 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 [Ru+3]<-[n]1ccccc1 0.000
#3 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 c1nc[cH]2->[Ru+2]3<-[cH]1[cH]->32 0.000
#4 [Ru+3]<-[cH]1cccnc1 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 CS(C)=[O]->[Ru+3] 0.000
#5 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1cccnc1 0.000
#6 [Ru+3]<-[cH]1ccncc1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 c1c[cH]2->[Ru+3]<-[cH]2cn1 0.000
#7 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#8 [Ru+3]<-[cH]1ccncc1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000
#9 C1=C[CH]2[Ru+3][CH]2C=N1 0.000