Compare #4459 — BiometalDB

{"N": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: {"N": 1}

#2 O=C(/C=C/c1ccc[n](->[Ru+2])c1)c1ccccc1O 0.993

#3 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.032

#4 Oc1ccccc1[C]12[O][Ru+2]13[CH](c1cccnc1)[CH]23 0.028

#5 c1c[cH]2->[Ru+]3<-[cH](c1)[cH]->32 0.003

#6 C1=C[CH]2[CH]3[CH]4[CH]1[Ru+2]243 0.003

#7 Oc1ccccc1[C]1(/C=C/c2cccnc2)[O][Ru+2]1 0.001

#8 O=C(/C=C/c1cccnc1)c1ccccc1[OH]->[Ru+2] 0.001

#9 O=C1/C=C/c2ccc[n](->[Ru+2]3<-[cH]4ccc1c(O)[cH]->34)c2 0.000

#10 O=C1/C=C/c2ccc[n](->[Ru+2]3<-[cH]4ccc(O)c1[cH]->34)c2 0.000

#11 O=C(/C=C/c1cnc[cH]2->[Ru+2]<-[cH]12)c1ccccc1O 0.000

#12 O=C1/C=C/c2ccc[n](->[Ru+2]3<-[cH]4cc(O)c1c[cH]->34)c2 0.000

#13 [Ru+2]<-[cH]1ccccc1 0.000

#14 O=C(/C=C/c1cccnc1)c1c[cH]2->[Ru+2]<-[cH]2cc1O 0.000

#15 O=C(/C=C/c1cccnc1)c1c[cH]2->[Ru+]3<-[cH](c1O)[cH]->32 0.000

#16 O=C(/C=C/c1cccnc1)c1c(O)c[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#17 O=C(/C=C/c1cccnc1)C1=C(O)[CH]2[CH](C=C1)[Ru+2]21[CH]2C=CC=C[CH]21 0.000

#18 O=C1/C=C/c2cnc[cH]3->[Ru+2](<-[cH]4cccc(O)c41)<-[cH]23 0.000

#19 O=C1/C=C/c2cncc[cH]2->[Ru+2]2<-[cH]3ccc(O)c1[cH]->23 0.000

#20 O=C1/C=C/c2cnc[cH](->[Ru+2]3<-[cH]4ccc1c(O)[cH]->34)c2 0.000

#21 O=C1/C=C/c2cnc[cH]3->[Ru+2](<-[cH]4cccc1c4O)<-[cH]23 0.000

#22 O=C(/C=C/c1cnc[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]12)c1ccccc1O 0.000

#23 O=C(/C=C/c1cccnc1)c1ccc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)c1O 0.000

#24 O=C(/C=C/c1cccnc1)c1c[cH]2->[Ru+2](<-[cH]3ccccc3)<-[cH]2cc1O 0.000

#25 O=C1/C=C/c2cnc[cH]3->[Ru+2](<-[cH]4ccc1c(O)c4)<-[cH]23 0.000

#26 O=C(/C=C/c1cccnc1)c1c[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)ccc1O 0.000

#27 O=C(/C=C/c1cccnc1)c1c(O)ccc[cH]1->[Ru+2] 0.000

#28 O=C1/C=C/c2cnc[cH](->[Ru+2]3<-[cH]4cc(O)c1c[cH]->34)c2 0.000

#29 O=C(/C=C/c1cccnc1)c1cc[cH](->[Ru+2]2<-[cH]3cccc[cH]->23)cc1O 0.000

#30 O=C(/C=C/c1cccnc1)c1cc[cH](->[Ru+2])cc1O 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: C:6(eta)