chromatography-rt-prediction / artifacts /summary /figure_source_data /structural_class_metrics_by_repeat.csv
| strategy,repeat,structural_class,n_observations,n_groups,mae,rmse,bias | |
| canonical_grouped,1,Aliphatic amine,140.0,45.0,0.33356958618976496,0.6910400673711606,-0.08519618940501034 | |
| canonical_grouped,1,Ester,34.0,10.0,0.4149308798757933,0.6376256228951652,-0.2649255034959217 | |
| canonical_grouped,1,Amide,90.0,35.0,0.39254293351110753,0.6593496658991441,-0.003983137488909922 | |
| canonical_grouped,1,Multi-heteroaromatic,32.0,8.0,0.37665063797795334,0.6120999959027227,-0.04206962700500355 | |
| canonical_grouped,1,Polycyclic aromatic,64.0,25.0,0.32958714756716084,0.5231139280567508,-0.01590403837617009 | |
| canonical_grouped,1,Carboxylic acid,1.0,1.0,0.7686436638734548,0.7686436638734548,0.7686436638734548 | |
| canonical_grouped,1,Indole/tryptamine,22.0,7.0,0.4027661248745975,0.5675837694547055,0.2391761263599083 | |
| canonical_grouped,1,Aromatic amine,4.0,3.0,0.6714162253819805,0.7959428981654452,0.46746387919072874 | |
| canonical_grouped,1,Other,4.0,2.0,0.47095779851204456,0.5972497462964613,0.36015400617573756 | |
| canonical_grouped,2,Ester,38.0,11.0,0.2798697519673904,0.3566007830819574,-0.15507898856934932 | |
| canonical_grouped,2,Aliphatic amine,145.0,48.0,0.3404025765545096,0.5210822744244339,-0.05453615805796704 | |
| canonical_grouped,2,Amide,147.0,46.0,0.36134757726112365,0.5659047332052516,0.043499273106239356 | |
| canonical_grouped,2,Polycyclic aromatic,25.0,12.0,0.2667574504117156,0.3450047459350103,0.04431034928943785 | |
| canonical_grouped,2,Carboxylic acid,19.0,6.0,0.366986193301248,0.5191458116404452,0.25667610620441106 | |
| canonical_grouped,2,Indole/tryptamine,22.0,8.0,0.27122060759912847,0.37719252699312333,-0.020692630975364553 | |
| canonical_grouped,2,Aromatic amine,4.0,4.0,1.1392556053317704,1.6597128500995413,-1.1275879989413138 | |
| canonical_grouped,2,Multi-heteroaromatic,2.0,1.0,0.1364281931096909,0.1783360361474209,-0.1364281931096909 | |
| canonical_grouped,3,Ester,30.0,11.0,0.4598968041237391,0.6737716192611296,0.12567432963104613 | |
| canonical_grouped,3,Amide,97.0,41.0,0.3057858111426209,0.4716764393263046,-0.0008594586008278425 | |
| canonical_grouped,3,Aliphatic amine,110.0,44.0,0.4360508799414271,0.6717670491360437,-0.0566229469914601 | |
| canonical_grouped,3,Multi-heteroaromatic,21.0,6.0,0.42361294508799385,0.6055006036765546,0.2951612052283867 | |
| canonical_grouped,3,Polycyclic aromatic,26.0,9.0,0.29822247864208146,0.3730570726897356,-0.06408335441774607 | |
| canonical_grouped,3,Carboxylic acid,22.0,11.0,0.2672963613151648,0.3261450476471399,-0.03482062023810075 | |
| canonical_grouped,3,Indole/tryptamine,11.0,8.0,0.26167155557773275,0.3504196124370014,-0.0028724477246737253 | |
| canonical_grouped,3,Aromatic amine,8.0,4.0,0.4791128223662072,0.5537939868337611,0.015453571305653946 | |
| canonical_grouped,3,Other,1.0,1.0,0.30007054495380636,0.30007054495380636,-0.30007054495380636 | |
| scaffold_aware,1,Ester,172.0,46.0,0.6586506009085022,0.857554664806562,-0.4418235826637929 | |
| scaffold_aware,1,Amide,270.0,84.0,0.7381400319655993,0.9654645498972103,-0.34013725025363245 | |
| scaffold_aware,1,Aliphatic amine,175.0,57.0,0.6902380850573169,0.9623767595213188,-0.42331990720320417 | |
| scaffold_aware,1,Multi-heteroaromatic,6.0,4.0,0.24830894529829659,0.363453979917522,-0.1849973321640214 | |
| scaffold_aware,1,Polycyclic aromatic,49.0,19.0,0.26562384097947983,0.3414184148982876,0.09485760980729296 | |
| scaffold_aware,1,Carboxylic acid,57.0,26.0,0.7877059613085313,1.119404963569527,0.4361255372225812 | |
| scaffold_aware,1,Aromatic amine,26.0,13.0,0.9169983021577975,1.0483093879863221,-0.7310003623969554 | |
| scaffold_aware,2,Ester,157.0,45.0,0.6094672870583213,0.8780482921450048,-0.4248134501996905 | |
| scaffold_aware,2,Amide,247.0,81.0,0.7627030981666778,0.966826938090836,-0.3322814078552844 | |
| scaffold_aware,2,Aliphatic amine,193.0,68.0,0.5627452095038374,0.7534632330076999,-0.1991303046906482 | |
| scaffold_aware,2,Multi-heteroaromatic,44.0,15.0,0.4746127177507015,0.6519785434269282,-0.20443211556311927 | |
| scaffold_aware,2,Polycyclic aromatic,21.0,8.0,0.5490124236696277,0.7451040501303465,0.08081615182771758 | |
| scaffold_aware,2,Carboxylic acid,57.0,25.0,0.7698821804545632,1.108717521583065,0.4957425343109714 | |
| scaffold_aware,2,Aromatic amine,30.0,11.0,0.8068924412047782,0.9514186766817802,-0.3727449436774908 | |
| scaffold_aware,2,Other,6.0,4.0,0.6922379823468076,0.8523850207484904,-0.6922379823468076 | |
| scaffold_aware,3,Ester,147.0,42.0,0.5323779790609968,0.6855134602963494,-0.347866650096085 | |
| scaffold_aware,3,Amide,266.0,88.0,0.7019895270815597,0.9434537857710538,-0.35035652895321556 | |
| scaffold_aware,3,Aliphatic amine,208.0,73.0,0.7237435577360531,1.0380993392309656,-0.45983049489203986 | |
| scaffold_aware,3,Multi-heteroaromatic,31.0,9.0,0.5363014481990817,0.6894603873657736,-0.33125068941592667 | |
| scaffold_aware,3,Polycyclic aromatic,16.0,8.0,0.73182897044038,1.0355822736783014,-0.2197129274594144 | |
| scaffold_aware,3,Carboxylic acid,55.0,23.0,0.7020307879957004,1.0342927323910724,0.3897971585317558 | |
| scaffold_aware,3,Aromatic amine,26.0,12.0,0.7052946432739373,0.8172822706235404,-0.5055952277671472 | |
| scaffold_aware,3,Other,6.0,3.0,0.5915598615258882,0.826627590365627,-0.00017254512977293857 | |