Compare #707 — 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": 3}

#2 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[n]6c7ccccc7[n]->5c5c7cccnc7c7ncccc7c56)c4c4ncccc4c... 0.094

#3 c1ccc2nc3c4ccc[n]5->[Ru+2]6(<-[n]7cccc8c7c7ncccc7c7nc9ccccc9[n]->6c87)<-[n]6cccc... 0.055

#4 c1ccc2nc3c4ccc[n](->[Ru+2]56<-[n]7cccc8c7c7ncccc7c7c8[n]->5c5ccccc5[n]->67)c4c4n... 0.052

#5 O=C1[O][Ru](<-[n]2c3ccccc3nc3c4cccnc4c4ncccc4c32)[O]C1=O 0.047

#6 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]5(<-[n]2c1c1cccnc1c34)<-[n]1c2ccccc2[n]->5c2c3ccc... 0.041

#7 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]56(<-[n]7cccc8c7c7ncccc7c7c8[n]->5c5ccccc5[n]->67... 0.018

#8 c1ccc2c(c1)nc1c3cccnc3c3c4ccc[n]3->[Ru+2]<-[n]2c41 0.018

#9 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]5(<-[n]6cccc7c6c6ncccc6c6nc8ccccc8[n]->5c76)<-[n]... 0.008

#10 c1ccc2c(c1)nc1c3ccc[n]4->[Ru+2]5(<-[n]6cccc7c8nc9ccccc9[n]->5c8c5cccnc5c76)<-[n]... 0.005

#11 c1ccc2c(c1)nc1c3cccnc3c3ncccc3c1[n]2->[Ru+2]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.002

#12 O=C([O-])C(=O)[O][Ru+](<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21)<-[n]1cccc2c3nc4cccc... 0.002

#13 C1=C[CH]2[Ru+2][CH]2c2nc3c4cccnc4c4ncccc4c3nc21 0.001

#14 c1ccc2nc3c4ccc[n](->[Ru+2]5<-[n]6cccc7c6c6ncccc6c6nc8ccccc8[n]->5c76)c4c4ncccc4c... 0.001

#15 c1ccc2nc3c(nc2c1)c1ccc[n]2->[Ru+2]4<-[cH]5cnc(c3[cH]->45)c12 0.000

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

#17 O=C([O-])C(=O)[O][Ru+](<-[n]1cccc2c3nc4ccccc4nc3c3cccnc3c21)<-[n]1c2ccccc2nc2c3c... 0.000

#18 O=C([O-])C(=O)[O][Ru+]<-[n]1c2ccccc2nc2c3cccnc3c3ncccc3c21 0.000

#19 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]3cccc(c1n4)c23 0.000

#20 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]35)<-[n]4c1c1cccnc12 0.000

#21 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]<-[cH]4cc3nc1c1cccnc12 0.000

#22 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]4cc3[n]->5c1c1cccnc12 0.000

#23 c1cnc2c(c1)c1nc3c4cc[cH]5->[Ru+2](<-[cH]6ccnc2c6c1n4)<-[cH]35 0.000

#24 c1cnc2c(c1)c1nc3ccc[cH]4->[Ru+2]5<-[cH]6cnc2c(c1nc34)[cH]->56 0.000

#25 c1cnc2c(c1)c1nc3cc[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3[cH]->54 0.000

#26 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6ccnc2c6c1nc3c[cH]->54 0.000

#27 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2]5<-[cH]6cnc2c(c6)c1nc3c[cH]->54 0.000

#28 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4cccc5nc6c7cccnc7c7ncccc7c6nc54... 0.000

#29 c1cnc2c(c1)c1nc3cc[cH](->[Ru+2]4<-[cH]5ccc6nc7c8cccnc8c8ncccc8c7nc6[cH]->45)cc3n... 0.000

#30 c1ccc2nc3c(nc2c1)c1cccnc1c1nc[cH]2->[Ru+2](<-[cH]4ccc5nc6c7cccnc7c7ncccc7c6nc5c4... 0.000

#31 c1cnc2c(c1)c1nc3c[cH]4->[Ru+2](<-[cH]5cccc6nc7c8cccnc8c8ncccc8c7nc65)<-[cH]4cc3n... 0.000

Sequential multi-lig (v2) — 270 candidates

Pred: {"O": 6, "N": 2}