Compare #808 — BiometalDB

{"N": 3}

Ground Truth

1.000

Single-lig

0.000

Sequential

-1.000

Δ Sequential

Single-ligand (v1) — 243 candidates

Pred: {"N": 2, "O": 1}

#2 CCOc1cccc2cc3/C(C)=[N]4/N=c5sc6ccccc6[n]5[Ru+]<-4<-[O]=c3oc12 0.020

#3 CCOc1cccc2cc(/C(C)=N/[N](->[Ru+2])=c3\[n-]c4ccccc4s3)c(=O)oc12 0.000

#4 Cc1ccc(C(C)C)[cH](->[Ru+2])c1 0.000

#5 CCOc1c2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2[cH]2->[Ru+]3<-[cH]1[cH]->32 0.000

#6 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4c(c[cH]5->[Ru+]6<-[cH]4[cH]->65)s3)c(=O)oc12 0.000

#7 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4c(s3)[cH]3->[Ru+2]56<-[cH]4[cH]->5[cH]->63)c(=O)... 0.000

#8 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4ccccc4[s]3->[Ru+2])c(=O)oc12 0.000

#9 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4c(ccc[cH]4->[Ru+2])s3)c(=O)oc12 0.000

#10 CCOc1c2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)[cH]3->[Ru+2]4<-[cH](cc23)[cH]->41 0.000

#11 CCOc1cccc2c1oc(=O)c1/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2](<-[cH]12)<-[cH]45)s3 0.000

#12 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4ccc[cH](->[Ru+2]5<-[cH]6c(C)ccc(C(C)C)[cH]->56)c... 0.000

#13 CCOc1c2oc(=O)c3/C(C)=N/N=c4\[n-]c5cc[cH](->[Ru+2]6<-[cH](cc2c3)[cH]->61)cc5s4 0.000

#14 CCOc1c2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2cc[cH]1->[Ru+2]1<-[cH]2c(C)ccc(C(C... 0.000

#15 CCOc1cc[cH](->[Ru+2])c2cc(/C(C)=N/N=c3\[n-]c4ccccc4s3)c(=O)oc12 0.000

#16 CCOc1c2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2cc[cH]1->[Ru+2] 0.000

#17 CCOc1c2oc(=O)c(/C(C)=N/N=c3\[n-]c4ccccc4s3)cc2c[cH]2->[Ru+2](<-[cH]3cc(C(C)C)ccc... 0.000

#18 CCOc1c2oc(=O)c3/C(C)=N/N=c4\[n-]c5c[cH](->[Ru+2]6<-[cH](cc2c3)[cH]->61)ccc5s4 0.000

#19 CCOc1c2oc(=O)c3/C(C)=N/N=c4\[n-]c5cc[cH]6->[Ru+2](<-[cH]1ccc2c3)<-[cH]6c5s4 0.000

#20 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4c(ccc[cH]4->[Ru+2]4<-[cH]5c(C)ccc(C(C)C)[cH]->45... 0.000

#21 CCOc1c2oc(=O)c3/C(C)=N/N=c4\[n-]c5c(cc[cH]6->[Ru+2](<-[cH]1ccc2c3)<-[cH]56)s4 0.000

#22 CCOc1c[cH]2->[Ru+2]3<-[cH]4ccc5s/c(=N/N=C(\C)c6cc(c1oc6=O)[cH]->32)[n-]c5c4 0.000

#23 CCOc1cc[cH]2->[Ru+2]3<-[cH]4ccc5[n-]/c(=N\N=C(/C)c6cc2c1oc6=O)sc5[cH]->34 0.000

#24 CCOc1c[cH](->[Ru+2]2<-[cH]3c(C)ccc(C(C)C)[cH]->23)cc2cc(/C(C)=N/N=c3\[n-]c4ccccc... 0.000

#25 CCOc1cc[cH]2->[Ru+2]3<-[cH]4cc5[n-]/c(=N\N=C(/C)c6cc2c1oc6=O)sc5c[cH]->34 0.000

#26 CCOc1cccc2cc(/C(C)=N/N=c3\[n-]c4c(cc[cH]5->[Ru+2](<-[cH]6cc(C(C)C)ccc6C)<-[cH]45... 0.000

#27 CCOc1c[cH]2->[Ru+2]3<-[cH]4ccc5s/c(=N/N=C(\C)c6cc(c2)c1oc6=O)[n-]c5[cH]->34 0.000

#28 CCOc1c[cH]2->[Ru+2]3<-[cH]4cc5[n-]/c(=N\N=C(/C)c6cc(c2)c1oc6=O)sc5c[cH]->34 0.000

Sequential multi-lig (v2) — 243 candidates

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