Compare #619 — BiometalDB

{"N": 2, "P": 1}

Ground Truth

0.000

Single-lig

0.000

Sequential

+0.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2}

#2 OCc1cc[n]2->[Ru+2]<-[n]3ccc(CO)cc3-c2c1 0.997

#3 c1[cH-][cH]2->[Ru+]3<-[cH]1[cH]->32 0.002

#4 OCc1ccnc(-c2cc(CO)cc[n]2->[Ru+2]<-[P](c2ccccc2)(c2ccccc2)c2ccccc2)c1 0.001

#5 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+]4<-[cH]2[cH]->43)cc1 0.000

#6 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2]<-[cH]23)cc1 0.000

#7 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+]4<-[cH](c2)[cH]->43)cc1 0.000

#8 c1ccc(P(c2ccccc2)c2c[cH]3->[Ru+2]45<-[cH]2[cH]->4[cH]->53)cc1 0.000

#9 [Ru+2]<-[cH]1cc[cH-]c1 0.000

#10 OCc1ccnc(-c2cc(CO)cc[n]2->[Ru+2]2<-[cH]3cccc(P(c4ccccc4)c4ccccc4)[cH]->23)c1 0.000

#11 [Ru+2]<-[cH]1ccc(P(c2ccccc2)c2ccccc2)cc1 0.000

#12 c1ccc(P2c3cccc[cH]3->[Ru+2]3<-[cH]4cccc2[cH]->34)cc1 0.000

#13 c1ccc(P2c3cc[cH]4->[Ru+2](<-[cH]5ccccc52)<-[cH]4c3)cc1 0.000

#14 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5cccc2[cH]->45)c3)cc1 0.000

#15 c1ccc(P2c3ccc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)c3)cc1 0.000

#16 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4cc[cH-]c4)<-[cH]23)cc1 0.000

#17 c1ccc(P(c2ccccc2)c2cccc[cH]2->[Ru+2]2<-[cH]3c[cH-]c[cH]->23)cc1 0.000

#18 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4cc[cH-][cH]->34)cc2)cc1 0.000

#19 c1ccc(P(c2ccccc2)c2cc[cH]3->[Ru+2](<-[cH]4cc[cH-]c4)<-[cH]3c2)cc1 0.000

#20 c1ccc(P(c2ccccc2)c2ccc[cH]3->[Ru+2](<-[cH]4ccc[cH-]4)<-[cH]23)cc1 0.000

#21 C1=C[CH]2[CH]3C(=C1)P(c1ccccc1)C1=C[CH]4[CH](C=C1)[Ru+2]423 0.000

#22 c1ccc(P2c3cc[cH](->[Ru+2]4<-[cH]5ccc2c[cH]->45)cc3)cc1 0.000

#23 c1ccc(P(c2ccccc2)c2cc[cH](->[Ru+2]3<-[cH]4c[cH-]c[cH]->34)cc2)cc1 0.000

#24 OCc1ccnc(-c2cc(CO)[cH](->[Ru+2])cn2)c1 0.000

#25 OCc1ccnc(-c2nccc(CO)[cH]2->[Ru+2]2<-[cH]3cc[cH-][cH]->23)c1 0.000

#26 OCc1ccnc(-c2cc(CO)[cH](->[Ru+2]3<-[cH]4c[cH-]c[cH]->34)cn2)c1 0.000

#27 OCc1ccnc(-c2nccc(CO)[cH]2->[Ru+2])c1 0.000

#28 OCc1ccnc(-c2nccc(CO)[cH]2->[Ru+2]2<-[cH]3ccc(P(c4ccccc4)c4ccccc4)c[cH]->23)c1 0.000

Sequential multi-lig (v2) — 243 candidates

Pred: {"N": 6, "P": 1}