diff --git "a/example-data/liu23-abau-1000.csv" "b/example-data/liu23-abau-1000.csv"
--- "a/example-data/liu23-abau-1000.csv"
+++ "b/example-data/liu23-abau-1000.csv"
@@ -1,11 +1,1001 @@
 SMILES,Mean,id,smiles,inchikey,pubchem_id,mwt,clogp,tpsa
-Nc1nc(=O)[nH]cc1NC(=O)c1ccccc1,1.023444057,10080393,Nc1nc(=O)[nH]cc1NC(=O)c1ccccc1,XDROKWGWDJLHCV-UHFFFAOYSA-N,13478853.0,230.08037556,0.6043999999999997,100.87
-COc1ccc(C(=O)O)cc1OC,1.031835,57098901,COc1ccc(C(=O)O)cc1OC,DAUAQNGYDSHRET-UHFFFAOYSA-N,7121.0,182.0579088,1.402,55.760000000000005
-CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,0.87564,58215618,CC(=O)[C@@]1(O)CCC2C3C[C@H](C)C4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,FAOZLTXFLGPHNG-KXWDGVDDSA-N,5702058.0,376.204987628,2.923300000000001,74.6
-O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1,0.956261133,66514309,O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1,MPIVLFKNNLWJON-PEHPGLIYSA-N,54648965.0,504.173035868,3.0698000000000016,113.96
-CCC(=O)O,1.065776732,72083616,CCC(=O)O,XBDQKXXYIPTUBI-UHFFFAOYSA-N,1032.0,74.036779432,0.481,37.3
-O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,0.8217,81156597,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,ARSRJFRKVXALTF-UHFFFAOYSA-N,5281701.0,302.04265266,1.988,131.36
+CC1OC1P(=O)([O-])[O-].[Ca+2],1.08496,10010669,CC1OC1P(=O)([O-])[O-].[Ca+2],YMZJBJPWTXJQMR-UHFFFAOYSA-L,5702189.0,175.95513624999998,-1.7358999999999998,75.72
+CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,0.833965,10011876,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,DCTLJGWMHPGCOS-UHFFFAOYSA-N,95168.0,404.1623738679999,5.564100000000006,79.9
+O=C(O)c1ccc(CCO)s1,0.929343195,10030281,O=C(O)c1ccc(CCO)s1,OGMJHSGABXMVIS-UHFFFAOYSA-N,770000.0,172.019415116,0.9811,57.53
+COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,0.826265,10030844,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,MRIAQLRQZPPODS-UHFFFAOYSA-N,72344.0,402.131467664,3.5116000000000023,85.59000000000002
+CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,0.15333,10033206,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,JYJTVFIEFKZWCJ-UHFFFAOYSA-N,4410.0,360.148535372,2.3071,82.77000000000001
+Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,0.98546,10034291,Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,ULFCBIUXQQYDEI-UHFFFAOYSA-N,26964.0,293.07784829199994,-1.3344000000000007,148.07
+O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,0.962604378,10056568,O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)N[C@H]1CCN(Cc2ccccc2)C1,IAYWLRNWEIWCBL-OXQAIGFBSA-N,54659919.0,577.201334552,2.4188,108.41
+CCOc1nc2c(ncn2C)c(=O)n1C,1.126410128,10060805,CCOc1nc2c(ncn2C)c(=O)n1C,VBZURZJCJBUXRI-UHFFFAOYSA-N,904848.0,208.096025624,0.0656999999999998,61.940000000000005
+O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1,0.904233501,10088144,O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCCCN1CCOCC1,AGYKQGZRDSIEQP-BZSNNMDCSA-N,54639237.0,395.242021156,-0.1841999999999974,100.13
+O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO,1.041914226,10091178,O=C(CN1CCOCC1)N[C@H]1CC[C@@H](CCNC(=O)Nc2cc(F)ccc2F)O[C@@H]1CO,ULTMRAJJWBMPBO-VDZJLULYSA-N,54639985.0,456.2184265,0.8333000000000017,112.16
+C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,1.029785472,10096154,C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1ccccc1F,XBLPLPIFHCOZFP-LOYIFYEOSA-N,54630296.0,586.1607569319999,3.314800000000002,104.22
+CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,1.00285935,10108576,CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@H](C)CN([C@@H](C)CO)S(=O)(=O)c1ccc(Cl)cc1,KWUJCNXGEDOTIS-DGGJZMOXSA-N,54649271.0,526.154050012,2.863500000000001,105.61
+CC(C)CSc1ncnc2scc(-c3ccccc3)c12,0.920372946,10123403,CC(C)CSc1ncnc2scc(-c3ccccc3)c12,PEZDHRHIDCQGAK-UHFFFAOYSA-N,845154.0,300.075490512,5.106400000000004,25.78
+CCOC(=O)CC1=NNC(=N)SC1,0.96049723,10132006,CCOC(=O)CC1=NNC(=N)SC1,SKISAONJDMZROQ-UHFFFAOYSA-N,431905.0,201.057197592,0.5667699999999998,74.53999999999999
+COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1,0.82568067,10133885,COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)NCc4ccccc4F)O[C@@H](CO)[C@H]2O3)c1,UQAGOAYYXRCKNS-MSUVVHHUSA-N,54646317.0,556.167950488,3.336000000000001,123.19
+O=C(O)CSc1ncnc2nc[nH]c12,0.967144068,10135522,O=C(O)CSc1ncnc2nc[nH]c12,YEAVVSQWYLAGNC-UHFFFAOYSA-N,720933.0,210.021146432,0.5296,91.76
+COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,0.95644,10144502,COc1cc2c(cc1OC)-c1c(oc3cc4c(cc3c1=O)CCO4)CO2,LZUNYTZRKSOHRX-UHFFFAOYSA-N,4285596.0,352.09468823199995,3.3045000000000018,67.13000000000001
+COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(OCCO)cc3)[C@@]13C(=O)Nc1ccccc13)CC2,1.226759038,10150871,COc1cc2c(cc1OC)CN(C(=O)[C@@H]1[C@H]3C(=O)O[C@H](c4ccccc4)[C@H](c4ccccc4)N3[C@H](c3ccc(OCCO)cc3)[C@@]13C(=O)Nc1ccccc13)CC2,OSEUTBXXZUDHEF-DXYLJOCUSA-N,6729786.0,765.305015336,5.930800000000007,126.87
+Cc1cc(SC(=O)N/C=C/c2ccco2)c(C)cc1Cl,1.193477832,10165010,Cc1cc(SC(=O)N/C=C/c2ccco2)c(C)cc1Cl,WUHVHCKKHVQCNL-UHFFFAOYSA-N,2807817.0,307.043377368,5.022440000000003,42.24
+CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,1.03795,10173519,CCOC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O,DCMROEHBFQFVFM-UHFFFAOYSA-N,6710753.0,263.99561416,2.8897200000000014,66.76
+C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1,0.938918854,10184064,C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O,HMRZABQVDOPAHA-VRUMLPLGSA-N,54625384.0,555.240306904,2.2078999999999995,120.27
+C=c1cc(C)ccc1=C1NN=C(N)O1,1.009114176,10201544,C=c1cc(C)ccc1=C1NN=C(N)O1,VNIXUANFYFMQLS-UHFFFAOYSA-N,,189.090211972,-0.6794800000000003,59.64
+O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,0.989195085,10204523,O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12,MOGVLTVWQAVKHJ-AKLGMDLCSA-N,6729273.0,789.3777863519999,7.97330000000001,108.40999999999998
+N=C1NC(=O)N2CC12,1.15215,10214292,N=C1NC(=O)N2CC12,BIXBBIPTYBJTRY-UHFFFAOYSA-N,68791.0,111.04326178,-0.62893,55.96
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+C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccccc12,1.15674276,10234488,C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)NCC(=O)N4[C@@H]3c3cccc(OCCO)c3)cc2)[C@@]12C(=O)Nc1ccccc12,FIMRYOBWDKQKQA-HRJIMTOMSA-N,23975054.0,946.34252304,5.068100000000003,199.34
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+C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12,0.987607716,10290044,C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12,WIMCLPXWPPGBKL-ZYLNGJIFSA-N,44505772.0,509.26381922,3.0866000000000007,110.02
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+N#C[C@H](N)c1ccc(Cl)cc1,0.998012487,10300887,N#C[C@H](N)c1ccc(Cl)cc1,JAUKOLRHHAJVST-QMMMGPOBSA-N,28699886.0,166.029775904,1.86338,49.81
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