← сравнение complex #293 3D Viewer

Complex #293 — Ru(2)

GT: {"N": 8} · Δ = +0.42
{"N": 8}
Ground Truth
0.333
Single-lig
0.750
Sequential
+0.417
Δ Sequential
Single-ligand (v1) — 49 candidates
Pred: {"N": 2}
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.250
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.000
#3 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.000
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
Sequential multi-lig (v2) — 49 candidates
Pred: {"N": 6}
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]<-[n]3cc[nH]c3-c2[nH]1 1.000
#2 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.250
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 c1c[n]2->[Ru+2]3(<-[n]4cc[nH]c4-c2[nH]1)<-[n]1cc[nH]c1-c1[nH]cc[n]->31 0.285
#3 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.000
#3 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.000
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#4 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]2<-[n]3cc[nH]c3-c3[nH]cc[n]->23)n1 0.008
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#5 [Ru+2]<-[n]1cc[nH]c1-c1ncc[nH]1 0.001
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000
#6 c1c[nH]c(-c2[nH]cc[n]2->[Ru+2]<-[n]2cc[nH]c2-c2ncc[nH]2)n1 0.000