Compare #705 — BiometalDB

{"O": 2, "N": 4}

Ground Truth

0.000

Single-lig

0.500

Sequential

+0.500

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 c1cc2ccc3ccc[n]4->[Ru+2]<-[n](c1)c2c34 0.973

#3 O=C1[O][Ru+]<-[O-]C1=O 0.289

#4 c1cc2ccc3ccc[n]4->[Ru+2]5(<-[n](c1)c2c34)<-[n]1cccc2ccc3ccc[n]->5c3c21 0.207

#5 c1cnc2c(c1)ccc1ccc[n](->[Ru+2]3<-[n]4cccc5ccc6ccc[n]->3c6c54)c12 0.065

#6 [Ru+2]<-[n]1cccc2ccc3cccnc3c21 0.041

#7 O=C([O-])C(=O)[O][Ru+]1<-[n]2cccc3ccc4ccc[n]->1c4c32 0.028

#8 O=C([O-])C(=O)[O][Ru+] 0.019

#9 C1=Nc2c(ccc3cccnc23)[CH]2[Ru+2][CH]12 0.003

#10 O=C([O-])C(=O)[O][Ru+]<-[n]1cccc2ccc3cccnc3c21 0.001

#11 O=C([O-])C(=O)[O-]->[Ru+2] 0.000

#12 c1cnc2c3ncccc3[cH]3->[Ru+2]<-[cH]3c2c1 0.000

#13 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2]<-[cH]12 0.000

#14 O=C([O-])C(=O)[O][Ru+](<-[n]1cccc2ccc3cccnc3c21)<-[n]1cccc2ccc3cccnc3c21 0.000

#15 c1cnc2c(c1)ccc1c2nc[cH]2->[Ru+2](<-[cH]12)<-[n]1cccc2ccc3cccnc3c21 0.000

#16 c1cnc2c3nc[cH]4->[Ru+2]5<-[cH](cc3[cH]->54)c2c1 0.000

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

#18 c1cc2c3nc[cH]4->[Ru+2](<-[cH]5cnc3c1c5)<-[cH]24 0.000

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

#20 c1cnc2c(c1)c[cH](->[Ru+2]1<-[cH]3c4cccnc4c4ncccc4[cH]->13)c1cccnc21 0.000

#21 [Ru+2]<-[cH]1cnc2c(ccc3cccnc32)c1 0.000

#22 [O-]C1=[O]->[Ru+2]<-[O]=C1[O-] 0.000

#23 [Ru+2]<-[cH]1cc2cccnc2c2ncccc21 0.000

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

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

#26 [Ru+2]<-[cH]1ccnc2c3ncccc3ccc21 0.000

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

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

Sequential multi-lig (v2) — 243 candidates

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