Compare #629 — BiometalDB

{"N": 2}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 261 candidates

Pred: C:6(eta)

#2 CC[C]12(Nc3ccc(C)cc3)->[Ru+]345<-[C]16=CC=CC1=CC=C[C]3([C]164)[C]->52=Nc1ccc(C)c... 0.270

#3 CC[C]12(Nc3ccc(C)cc3)->[Ru+]345<-[C]1(=Nc1ccc(C)cc1)[c]->31cccc3ccc[c]->42[c]->5... 0.232

#4 [cH]12->[Ru+2]3456<-[cH]1[cH]->3[cH]->4[cH]->5[cH]->62 0.075

#5 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)C2=c3c1cccc3=C[CH]1[Ru+2][CH]21 0.000

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

#7 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)c2cc[cH](->[Ru+2]3<-[cH]4cccc[cH]->34)c3cccc... 0.000

#8 CCC12Nc3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc5cccc1c5c([cH]->34)/C2=N\c1ccc(C)cc1 0.000

#9 CCC12Nc3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc5cccc(c5c1[cH]->34)/C2=N\c1ccc(C)cc1 0.000

#10 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)[cH](->[Ru+2]4<-[cH]5cc2c2c1cccc2[cH]->45)c3 0.000

#11 CCC12Nc3ccc(C)[cH]4->[Ru+2](<-[cH]5cc(c6c1cccc6c5)/C2=N\c1ccc(C)cc1)<-[cH]34 0.000

#12 CCC12Nc3ccc(C)c[cH]3->[Ru+2]3<-[cH]4c(C)ccc(/N=C/1c1cccc5cccc2c15)[cH]->34 0.000

#13 CCC12Nc3ccc(C)[cH](->[Ru+2]4<-[cH]5cc(c6c1cccc6[cH]->45)/C2=N\c1ccc(C)cc1)c3 0.000

#14 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)c2cccc3cc[cH](->[Ru+2]4<-[cH]5cccc[cH]->45)c... 0.000

#15 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)[cH]4->[Ru+2](<-[cH]5ccc1c1c2cccc15)<-[cH]34 0.000

#16 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)[cH](->[Ru+2]4<-[cH]5cc1c1c2cccc1[cH]->45)c3 0.000

#17 CCC12Nc3ccc(C)[cH](->[Ru+2]4<-[cH]5cc1c1c(cccc1[cH]->45)/C2=N\c1ccc(C)cc1)c3 0.000

#18 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)c2c[cH]3->[Ru+2]4<-[cH]5cc1c2c(c3)[cH]->45 0.000

#19 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)c2c3c1c[cH]1->[Ru+2]4<-[cH]2ccc3[cH]->41 0.000

#20 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)[cH]3->[Ru+2](<-[cH]4ccccc4)<-[cH]23)c2cccc3cccc... 0.000

#21 CCC12Nc3ccc(C)[cH](->[Ru+2]4<-[cH]5cc6cccc1c6c([cH]->45)/C2=N\c1ccc(C)cc1)c3 0.000

#22 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc2c2c1cccc2[cH]->34 0.000

#23 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)[cH]4->[Ru+2](<-[cH]5ccc6cccc1c6c52)<-[cH]34 0.000

#24 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc1c1c2cccc1[cH]->34 0.000

#25 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)[cH]4->[Ru+2](<-[cH]5cc1c1c2cccc1c5)<-[cH]34 0.000

#26 CCC12Nc3ccc(C)[cH](->[Ru+2]4<-[cH]5cc6cccc(c6c1[cH]->45)/C2=N\c1ccc(C)cc1)c3 0.000

#27 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc5cccc2c5c1[cH]->34 0.000

#28 CCC1(Nc2ccc(C)cc2)/C2=N/c3ccc(C)c[cH]3->[Ru+2]3<-[cH]4cc5cccc1c5c2[cH]->34 0.000

#29 CCC12Nc3ccc(C)[cH](->[Ru+2]4<-[cH]5c(C)ccc(/N=C/1c1cccc6cccc2c16)[cH]->45)c3 0.000

#30 CCC1(Nc2ccc(C)cc2)/C(=N/c2ccc(C)cc2)c2c3c1c[cH]1->[Ru+2]4<-[cH](cc3c1)[cH]->42 0.000

Sequential multi-lig (v2) — 261 candidates

Pred: {"N": 4}