Compare #764 — BiometalDB

{"N": 8}

Ground Truth

0.400

Single-lig

0.667

Sequential

+0.267

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Os+2]<-[n](c1)c2c34 0.972

#3 c1cnc2c(c1)ccc1ccc[n](->[Os+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.022

#4 c1cnc2c3ncccc3[cH]3->[Os+2]<-[cH]3c2c1 0.000

#5 [Os+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

#6 [C-]1=C(c2ccccn2)C=C[CH]2[Os+2][CH]12 0.000

#7 c1cnc2c3nc[cH]4->[Os+2]5<-[cH](c2c1)[cH]->5c3c4 0.000

#8 c1c[cH]2->[Os+2]3<-[cH]4cnc5c(n1)c2ccc5[cH]->34 0.000

#9 [c-]1c(-c2ccccn2)c[cH]2->[Os+]3<-[cH]1[cH]->32 0.000

#10 [c-]1c(-c2ccccn2)[cH]2->[Os+2]34<-[cH]1[cH]->3[cH]->42 0.000

#11 [c-]1ccccc1-c1nc[cH]2->[Os+]3<-[cH]1[cH]->32 0.000

#12 [c-]1c2-c3ncc[cH]4->[Os+2](<-[cH]1ccc2)<-[cH]34 0.000

#13 [c-]1c[cH]2->[Os+]3<-[cH](c1-c1ccccn1)[cH]->32 0.000

#14 [c-]1ccccc1-c1ncc[cH]2->[Os+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#15 [c-]1ccccc1-c1c[cH]2->[Os+2](<-[cH]2cn1)<-[n]1cccc2ccc3cccnc3c21 0.000

#16 [c-]1cc[cH]2->[Os+2](<-[cH]2c1-c1ccccn1)<-[n]1cccc2ccc3cccnc3c21 0.000

#17 [c-]1cc[cH]2->[Os+2]3<-[cH]4ccnc(-c1c2)[cH]->34 0.000

#18 [c-]1c(-c2ccccn2)cc[cH]2->[Os+2](<-[cH]3cnc4c(ccc5cccnc54)c3)<-[cH]12 0.000

#19 [Os+2]<-[cH]1ccnc(-c2[c-]cccc2)c1 0.000

#20 [c-]1c[cH]2->[Os+2]3<-[cH]4cccnc4-c1c[cH]->32 0.000

#21 [c-]1cc[cH]2->[Os+2]3<-[cH]4ccc(-c1[cH]->32)nc4 0.000

#22 [c-]1ccccc1-c1ncc[cH]2->[Os+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]12 0.000

#23 [c-]1ccccc1-c1ncc[cH]2->[Os+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]12 0.000

#24 [c-]1c[cH]2->[Os+2]3<-[cH]4ccnc(-c1c[cH]->32)c4 0.000

#25 [c-]1ccccc1-c1c[cH]2->[Os+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]2cn1 0.000

#26 [c-]1c[cH]2->[Os+2](<-[cH]3cc4cccnc4c4ncccc43)<-[cH]2cc1-c1ccccn1 0.000

#27 [c-]1c[cH]2->[Os+2](<-[cH]3ccnc4c5ncccc5ccc43)<-[cH]2cc1-c1ccccn1 0.000

#28 [c-]1ccc[cH]2->[Os+2]3<-[cH]4cnc(-c12)c[cH]->34 0.000

#29 [c-]1ccc[cH](->[Os+2]2<-[cH]3c4cccnc4c4ncccc4[cH]->23)c1-c1ccccn1 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"N": 12}