Compare #587 — BiometalDB

{"O": 1, "N": 5}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cnc2c(c1)c1ncc[n](->[Ru+2]<-[n]3ccnc4c5cccnc5c5ncccc5c43)c1c1cccnc12 0.001

#3 c1cnc2c([O][Ru+]<-[n]3ccnc4c5cccnc5c5ncccc5c43)cccc2c1 0.001

#4 [O-]c1cccc2ccc[n](->[Ru+2]3(<-[n]4cccc5c6nccnc6c6cccnc6c54)<-[n]4cccc5c6nccnc6c6... 0.000

#5 [O-]c1cccc2ccc[n](->[Ru+2]34(<-[n]5cccc6c7ncc[n]->3c7c3cccnc3c65)<-[n]3cccc5c6nc... 0.000

#6 [O-]c1cccc2ccc[n](->[Ru+2]34(<-[n]5cccc6c7nccnc7c7cccnc7c65)<-[n]5cccc6c5c5ncccc... 0.000

#7 [O-]c1cccc2ccc[n](->[Ru+2]34(<-[n]5ccnc6c7cccnc7c7ncccc7c65)<-[n]5ccnc6c7ccc[n]-... 0.000

#8 [O-]c1cccc2ccc[n](->[Ru+2]34(<-[n]5ccnc6c7cccnc7c7ncccc7c65)<-[n]5cccc6c5c5ncccc... 0.000

#9 [Ru+2]<-[O-]c1cccc2cccnc12 0.000

#10 c1cnc2c(c1)c1c3ncc[n]1->[Ru+2]1<-[cH]4cnc2c3[cH]->14 0.000

#11 [O-]c1cccc2c1N=C[CH]1[Ru+2][CH]21 0.000

#12 [O-]c1c2ncccc2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#13 [O-]c1cccc2c1nc[cH]1->[Ru+2]<-[cH]21 0.000

#14 [O-]c1c[cH]2->[Ru+2]3<-[cH]2c2ccc[n]->3c12 0.000

#15 c1cnc2c([O][Ru+]<-[cH]3ccnc4c5ncccc5c5nccnc5c43)cccc2c1 0.000

#16 [O-]c1c[cH]2->[Ru+2](<-[cH]2c2cccnc12)<-[n]1cccc2c3nccnc3c3cccnc3c21 0.000

#17 [O-]c1c2ncccc2c[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2c3nccnc3c3cccnc3c21 0.000

#18 [O-]c1cccc2ccc[n](->[Ru+2](<-[n]3ccnc4c5cccnc5c5ncccc5c43)<-[n]3ccnc4c5cccnc5c5n... 0.000

#19 [O-]c1cccc2c1nc[cH]1->[Ru+2](<-[cH]21)<-[n]1ccnc2c3cccnc3c3ncccc3c21 0.000

#20 [O-]c1cccc2ccc[n](->[Ru+2]3<-[cH]4cnc5c6ncccc6c6nccnc6c5[cH]->34)c12 0.000

#21 [O-]c1c2nc[cH]3->[Ru+2]4<-[cH]1ccc2[cH]->43 0.000

#22 [O-]c1c[cH]2->[Ru+2]3<-[cH]4cnc1c(c4)[cH]->32 0.000

#23 c1cnc2c(n1)c1c3ncc[cH]1->[Ru+2]1<-[cH]4cnc3c2[cH]->14 0.000

#24 [O-]c1cc[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nccnc5c4[cH]->23)c2cccnc12 0.000

#25 [O-]c1c2ncccc2cc[cH]1->[Ru+2] 0.000

#26 [O-]c1c2ncccc2cc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c4nccnc4c3[cH]->12 0.000

#27 [O-]c1cccc2c1nc[cH]1->[Ru+2](<-[cH]3cnc4c(c3)c3nccnc3c3cccnc34)<-[cH]21 0.000

#28 [O-]c1c[cH]2->[Ru+2](<-[cH]3cnc4c(c3)c3nccnc3c3cccnc34)<-[cH]2c2cccnc12 0.000

#29 [O-]c1c[cH](->[Ru+2]2<-[cH]3cnc4c5ncccc5c5nccnc5c4[cH]->23)cc2cccnc12 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 3, "N": 7}