Compare #730 — BiometalDB

{"O": 1, "N": 6}

Ground Truth

0.167

Single-lig

0.000

Sequential

-0.167

Δ Sequential

Single-ligand (v1) — 252 candidates

Pred: {"N": 4}

#2 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.258

#3 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.063

#4 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.000

#5 O=[N+]([O-])c1c[c-]c(-c2c3[nH]c4ccccc4c3cc[n]2->[Ru+2]23(<-[n]4cccc5ccc6ccc[n]->... 0.000

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

#7 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2c3cccnc3c3ncccc3[cH]->12 0.000

#8 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3cnc4c5ncccc5ccc4[cH]->13)c1cccnc21 0.000

#9 c1cnc2c(c1)ccc1c2ncc[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4ccc3[cH]->12 0.000

#10 c1cnc2c(c1)ccc1c[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)cnc12 0.000

#11 O=[N+]([O-])c1c[c-]c(-c2c3[nH]c4ccccc4c3cc[n]2->[Ru+2]<-[n]2cccc3ccc4cccnc4c32)c... 0.000

#12 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c3[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#13 O=[N+]([O-])c1ccc(-c2nccc3c2[nH]c2ccccc23)[c-][cH]1->[Ru+2] 0.000

#14 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c3c[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#15 O=[N+]([O-])c1ccc2-c3nccc4c3[nH]c3c[cH]5->[Ru+2](<-[cH]1[c-]2)<-[cH]5cc34 0.000

#16 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c[cH]4->[Ru+2](<-[cH]4cc23)<-[n]2cccc3ccc4c... 0.000

#17 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2ccccc23)[cH]2->[Ru+2]<-[cH]12 0.000

#18 O=[N+]([O-])c1c[c-]c(-c2nc[cH]3->[Ru+2]4<-[cH]5ccc6c3c2[nH]c6[cH]->45)cc1 0.000

#19 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c3cc[cH]3->[Ru+2](<-[cH]4cnc5c(ccc6cccnc65)... 0.000

#20 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c3ccc[cH]2->[Ru+2]2<-[cH]3cnc4c5ncccc5ccc4[... 0.000

#21 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c[cH](->[Ru+2]4<-[cH]5cnc6c7ncccc7ccc6[cH]-... 0.000

#22 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c3cc[cH]3->[Ru+2](<-[cH]4cc5cccnc5c5ncccc54... 0.000

#23 O=[N+]([O-])c1c[c-]c(-c2nc[cH](->[Ru+2]3<-[cH]4cnc5c6ncccc6ccc5[cH]->34)c3c2[nH]... 0.000

#24 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2ccccc23)c[cH]1->[Ru+2] 0.000

#25 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2c[cH]4->[Ru+2](<-[cH]5ccnc6c7ncccc7ccc65)<-... 0.000

#26 O=[N+]([O-])c1c[c-]c2-c3nccc4c3[nH]c3c[cH]5->[Ru+2](<-[cH]1c2)<-[cH]5cc34 0.000

#27 O=[N+]([O-])c1c[c-]c2-c3nccc4c3[nH]c3cc[cH]5->[Ru+2](<-[cH]2c1)<-[cH]5c34 0.000

#28 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2ccccc23)c[cH]1->[Ru+2]1<-[cH]2cnc3c4ncccc4c... 0.000

#29 O=[N+]([O-])c1c[c-]c(-c2nccc3c2[nH]c2ccccc23)[cH]2->[Ru+2](<-[cH]3cc4cccnc4c4ncc... 0.000

Sequential multi-lig (v2) — 252 candidates

Pred: {"O": 3, "N": 5}