Compare #706 — BiometalDB

{"O": 1, "N": 4}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 270 candidates

Pred: {"N": 2}

#2 c1cc2c3nccnc3c3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.966

#3 O=C1[O][Ru+]<-[O-]C1=O 0.170

#4 [Ru+2]<-[n]1cccc2c3nccnc3c3cccnc3c21 0.048

#5 O=C([O-])C(=O)[O][Ru+] 0.009

#6 c1cnc2c(c1)c1ncc[n]3->[Ru+2]<-[n]4cccc(c24)c13 0.008

#7 c1cnc2c(c1)c1ncc[n]3->[Ru+2]4(<-[n]5cccc(c25)c13)<-[n]1cccc2c3nccnc3c3ccc[n]->4c... 0.006

#8 O=C([O-])C(=O)[O][Ru+]1<-[n]2cccc3c4nccnc4c4ccc[n]->1c4c32 0.004

#9 c1cnc2c(c1)c1c3c4ccc[n](->[Ru+2]56(<-[n]7cccc8c9nccnc9c9ccc[n]->5c9c87)<-[n]1cc[... 0.003

#10 c1cnc2c(c1)c1c3ncc[n]1->[Ru+2]1(<-[n]4cccc3c24)<-[n]2cccc3c4nccnc4c4ccc[n]->1c4c... 0.003

#11 c1cnc2c(c1)c1nccnc1c1ccc[n](->[Ru+2]345<-[n]6cccc7c6c6c(ccc[n]->36)c3c7[n]->4cc[... 0.002

#12 c1cnc2c(c1)c1c(c3cccnc32)[N]2[CH]3[CH]4[N]1[Ru+2]432 0.002

#13 c1cnc2c(c1)c1ncc[n]3->[Ru+2]4(<-[n]5cccc(c25)c13)<-[n]1cc[n]->4c2c3cccnc3c3ncccc... 0.002

#14 c1cnc2c(c1)c1c(c3cccnc32)[n]2->[Ru+2]34(<-[n]5ccnc6c7ccc[n]->3c7c3c(ccc[n]->43)c... 0.002

#15 c1cnc2c(c1)c1ncc[n](->[Ru+2]34<-[n]5ccnc6c7ccc[n]->3c7c3c(ccc[n]->43)c65)c1c1ccc... 0.001

#16 O=C([O-])C(=O)[O][Ru+]1<-[n]2cc[n]->1c1c3cccnc3c3ncccc3c12 0.001

#17 O=C([O-])C(=O)[O][Ru+]<-[n]1cccc2c3nccnc3c3cccnc3c21 0.001

#18 c1cnc2c(c1)c1ncc[n](->[Ru+2]34<-[n]5cccc6c5c5ncccc5c5c6[n]->3cc[n]->45)c1c1cccnc... 0.001

#19 c1cnc2c(c1)c1c3ncc[n]1->[Ru+2]1(<-[n]4cccc3c24)<-[n]2cc[n]->1c1c3cccnc3c3ncccc3c... 0.001

#20 c1cnc2c(c1)c1ncc[n]3->[Ru+2]4(<-[n]5cccc(c25)c13)<-[n]1cccc2c1c1ncccc1c1ncc[n]->... 0.001

#21 c1cnc2c(c1)c1ncc[n]3->[Ru+2]45(<-[n]6cccc(c26)c13)<-[n]1cccc2c1c1ncccc1c1c2[n]->... 0.000

#22 c1cc2c3nccnc3c3c4nc[cH]5->[Ru+2](<-[cH]35)<-[n](c1)c24 0.000

#23 c1cnc2c(c1)c1ncc[n]3->[Ru+2]4(<-[n]5cccc6c7ncc[n]->4c7c4cccnc4c65)<-[n]4cccc(c24... 0.000

#24 O=C([O-])C1[O][Ru+]<-[O]=1 0.000

#25 O=C1[O][Ru+]<-[O]=C1[O-] 0.000

#26 c1cnc2c(c1)c1ncc[n]3->[Ru+2]4<-[cH]5cnc2c(c13)[cH]->45 0.000

#27 O=C([O-])C(=O)[O][Ru+](<-[n]1ccnc2c3cccnc3c3ncccc3c21)<-[n]1ccnc2c3cccnc3c3ncccc... 0.000

#28 [Ru+2]<-[cH]1cnc2c(c1)c1nccnc1c1cccnc12 0.000

#29 c1cnc2c(n1)c1c[cH]3->[Ru+2]4<-[cH]5cnc(c1nc3)c2[cH]->45 0.000

#30 [Ru+2]<-[cH]1ccnc2c3ncccc3c3nccnc3c21 0.000

#31 c1cnc2c(c1)c1nccnc1c1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nccnc4c3[cH]->12 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"O": 6, "N": 4}