diff --git "a/toxicity/train.csv" "b/toxicity/train.csv"
new file mode 100644--- /dev/null
+++ "b/toxicity/train.csv"
@@ -0,0 +1,172 @@
+MATS3v,nHBint10,MATS3s,MATS3p,nHBDon_Lipinski,minHBint8,MATS3e,MATS3c,minHBint2,MATS3m,minHBint6,minHBint7,minHBint4,MATS3i,VR3_Dt,SpMax8_Bhi,SdsN,SpMax8_Bhm,SpMax8_Bhe,ECCEN,MDEC-14,SpMax8_Bhs,SpMax8_Bhp,SpMax8_Bhv,MDEC-11,MDEC-12,MDEC-13,VR2_Dt,BIC5,ATS7s,ATS7p,ATS7v,ATS7i,ATS7m,ATS7e,mintN,nHsNH2,khs.sssCH,minHBint3,maxdssC,nT6Ring,minHBint5,nF8Ring,minssCH2,SpMax_DzZ,ETA_EtaP,nHsOH,SpMin1_Bhe,maxHother,nHBAcc_Lipinski,StN,khs.aaS,khs.aaO,khs.aaN,Sare,SHAvin,SpMax3_Bhv,SpMax3_Bhp,SpMax3_Bhs,SpMax3_Bhe,SpMin6_Bhi,SpMax3_Bhm,SpMax3_Bhi,ETA_EtaP_F_L,mindCH2,AATSC2e,AATSC2c,AATSC2m,AATSC2i,nsBr,AATS5p,AATSC2v,AATSC2p,AATSC2s,VABC,maxdNH,khs.ddsN,RotBtFrac,ATS4e,ATS4m,nFRing,ATS4i,EE_DzZ,ATS4s,ATS4p,ETA_Alpha,khs.sssN,EE_Dzi,MAXDN,EE_Dzm,EE_Dze,EE_Dzs,EE_Dzp,EE_Dzv,ATS8e,maxsOH,minssssNp,maxsOm,MDEC-23,MDEC-22,MDEC-24,nFG12HeteroRing,ATS8s,ATS8v,SP-6,SP-7,SHsNH2,SP-5,SP-2,SP-3,SP-0,SP-1,minHsOH,ATSC8v,MATS2v,ATSC8s,MATS2p,MATS2s,ATSC8p,MATS2e,ATSC8e,ATSC8c,MATS2c,MATS2m,topoDiameter,ATSC8m,MATS2i,ATSC8i,ntN,khs.ssCH2,SpAD_Dt,ETA_Eta_R_L,SHdsCH,SaasN,SC-4,SaasC,minaaCH,AATSC3c,AATSC3e,AATSC3i,AATSC3m,AATSC3s,AATSC3p,AATSC3v,SpMax2_Bhp,nF8HeteroRing,AATS8e,AATS8i,AATS8m,AATS8s,AATS8p,AATS8v,VE3_Dt,XLogP,SpMax2_Bhi,maxssCH2,minaaS,SpMax4_Bhv,SpMax4_Bhs,SpMax4_Bhp,SpMax4_Bhm,minHaaNH,SpMax4_Bhi,minaaN,SpMax4_Bhe,StsC,SssCH2,maxHdNH,MATS1p,R_TpiPCTPC,MATS1s,MATS1v,JGI10,MATS1c,MATS1e,VR2_DzZ,MATS1i,MATS1m,MDEC-34,MDEC-33,VR2_Dze,VR2_Dzm,VR2_Dzs,VR2_Dzp,khs.ssssC,nTG12Ring,khs.ssssN,ATS5e,gmin,VR2_D,ATS5m,ATS5p,ATS5s,ATS5v,AATSC5p,TpiPC,maxsCH3,SdS,khs.ssO,ETA_Eta_F_L,khs.ssS,SdO,VE2_Dt,maxHtCH,SpMax_Dze,SpMax_Dzm,SpMax_Dzi,ETA_dEpsilon_B,SpMax_Dzv,ETA_dEpsilon_A,SpMax_Dzs,ETA_dEpsilon_D,SpMax_Dzp,SsNH2,StCH,SsCH3,CIC5,CIC4,CIC1,CIC0,CIC3,CIC2,nF10HeteroRing,maxssO,WPOL,n5HeteroRing,maxHAvin,fragC,ETA_Eta_B_RC,AATS7m,SpDiam_Dt,SdssC,ETA_Epsilon_3,AATS7i,AATS7e,nT9Ring,minsCl,AATS7v,AATS7s,AATS7p,nHdCH2,ETA_Epsilon_5,ETA_Epsilon_4,SsssCH,maxHsOH,GATS1v,maxaaaC,GATS1s,minsNH2,BIC4,SpMin7_Bhs,SpMin7_Bhp,SpMin7_Bhv,nHtCH,GATS1e,mintsC,GATS1c,SpMin7_Bhm,GATS1m,SpMin7_Bhe,GATS1i,maxtsC,minHAvin,MDEC-44,AATS2v,SPC-6,SPC-4,SPC-5,SpAD_D,MATS6c,ETA_BetaP_s,minaasC,minaasN,minssNH,nT7HeteroRing,RotBFrac,nF10Ring,ETA_BetaP_ns,nH,nL,nN,nO,nA,nC,nF,nX,nQ,nS,nV,ATS1m,SdNH,mindsN,SHCsats,SHCsatu,CrippenMR,GATS1p,SRW10,ETA_dPsi_A,AATS6m,AATS6i,AATS6e,minsBr,nF9HeteroRing,SpMin7_Bhi,AATS6v,AATS6p,AATS6s,naAromAtom,nBase,minHBint10,SpDiam_DzZ,SaaNH,nssssC,khs.dNH,maxaaN,maxaaO,SpDiam_Dzv,SpDiam_Dzs,SpDiam_Dzp,SpDiam_Dze,SpDiam_Dzm,GATS6i,SpDiam_Dzi,Mi,Mv,Mp,GGI10,nBr,bpol,MW,GATS6v,MATS7s,MATS7p,C1SP1,MATS7v,MATS7i,MATS7m,MATS7c,GATS6s,MATS7e,maxtN,SpMin8_Bhe,SpMin8_Bhi,SpMin8_Bhm,SpMin8_Bhp,SpMin8_Bhs,SpMin8_Bhv,maxHCsatu,maxHCsats,ATSC3v,ATSC3s,ATSC3p,minHdCH2,ATSC3e,ATSC3c,maxssNH,ATSC3m,ATSC3i,minHCsatu,minHCsats,SpMax7_Bhe,SpMax7_Bhi,SpMax7_Bhm,ETA_BetaP_ns_d,SpMax7_Bhp,SpMax7_Bhs,SpMax7_Bhv,SdsCH,minssO,minssS,SpMin3_Bhe,SpMin3_Bhm,SpMin3_Bhi,SpMin3_Bhv,nT8Ring,SpMin3_Bhs,SpMin3_Bhp,TPC,khs.tCH,VP-5,VP-4,VP-7,VP-6,VP-1,VP-0,VP-3,VP-2,MIC5,MIC4,MIC3,MIC2,MIC1,MIC0,ATSC5p,piPC10,ATSC5s,minsOm,nT10HeteroRing,nHBa,nHBd,SddssS,nCl,minsOH,SHaaCH,nHBDon,nF11HeteroRing,AATS5i,AATS5m,SpMin6_Bhs,SpMin6_Bhp,SpMin6_Bhv,AATS5e,ETA_dBeta,khs.sCH3,ALogP,SpMin6_Bhm,BCUTp-1l,AATS5s,BCUTp-1h,AATS5v,SpMin6_Bhe,ATS8i,ATS8m,BCUTw-1h,BCUTw-1l,nBondsS3,nBondsS2,ATS8p,GATS3p,GATS3s,GATS3v,GATS3c,GATS3e,SC-5,GATS3i,SC-6,GATS3m,SC-3,minsCH3,SssssC,nAtomLC,nT12HeteroRing,minHaaCH,MLFER_BH,MLFER_BO,SaaaC,mindsCH,nddssS,maxaasC,maxsssN,MATS6p,MATS6s,MATS6v,MATS6i,MATS6m,MATS6e,ETA_Beta_ns_d,hmax,ETA_Beta_s,nHaaCH,khs.aaaC,khs.sNH2,ETA_AlphaP,nAromBond,ATSC2v,ATSC2p,ATSC2s,ATS4v,ATSC2e,ATSC2c,ATSC2m,ATSC2i,AATS4v,AATS4s,AATS4p,AATS4e,ETA_BetaP,AATS4m,khs.sOH,AATS4i,SHsOH,SpMax_D,MDEN-13,MDEN-12,MDEN-11,ntsC,ATS3m,PetitjeanNumber,khs.aasN,khs.aasC,MWC10,MPC7,TWC,topoRadius,WPATH,nG,ndsN,MAXDP,naaaC,SM1_DzZ,SpAbs_DzZ,SpAbs_Dze,khs.aaNH,SpAbs_Dzm,SM1_Dzv,SpAbs_Dzi,SM1_Dzp,SM1_Dzs,SM1_Dzm,SpAbs_Dzv,SM1_Dzi,SpAbs_Dzp,SpAbs_Dzs,SM1_Dze,maxaaCH,maxdO,nF11Ring,GATS2v,GATS2s,ETA_Beta,GATS2m,GATS2i,maxdS,GATS2e,GATS2c,nHaaNH,ATSC1p,ATSC1s,ATSC1v,ATSC1c,ATSC1e,ATSC1i,ATSC1m,MWC9,MWC8,MWC5,MWC4,MWC7,MWC6,ndssC,MWC2,MAXDN2,MATS5e,SpMin2_Bhe,MATS5c,MATS5m,SpMin2_Bhm,MATS5i,SpMin2_Bhi,SpMin2_Bhv,MATS5v,MATS5p,SpMin2_Bhs,SpMin2_Bhp,VE1_Dzi,Mare,BCUTc-1l,BCUTc-1h,SssNH,MPC9,VE1_Dzp,naaN,naaO,naaS,SsBr,SHBd,TSRW,SHBa,khs.ssNH,nT9HeteroRing,SpMax6_Bhp,SpMax6_Bhs,SpMAD_Dzv,SpMax6_Bhv,SpMax6_Bhe,SpMAD_Dze,SpMax6_Bhi,SpMAD_Dzi,SpMax6_Bhm,SpMAD_Dzm,SpMAD_DzZ,AATSC8s,AATSC8p,AATSC8v,minHssNH,AATSC8c,AATSC8e,AATSC8i,AATSC8m,AATS3s,AATS3p,AATS3v,SpMin5_Bhv,SpMin5_Bhp,SpMin5_Bhs,SpMin5_Bhm,SpMin5_Bhi,AATS3e,SpMin5_Bhe,AATS3i,SpMAD_Dzs,AATS3m,n7Ring,maxdCH2,MLFER_L,GATS5s,GATS5p,GATS5v,MLFER_A,GATS5i,GATS5m,IC3,IC2,IC1,IC0,khs.tN,IC5,IC4,ETA_Eta_R,ETA_Eta_L,SHdCH2,ETA_Eta_B,ETA_Eta_F,SaaCH,nAcid,maxsssCH,SsCl,nF6Ring,maxsF,MATS4c,MATS4e,MATS4i,SP-4,MATS4m,MATS4s,MATS4p,MATS4v,minHdNH,VC-6,SsssN,minaaaC,minwHBa,nT6HeteroRing,khs.dssC,AATSC0m,EE_Dt,minsF,ATSC0v,ATSC0s,ATSC0p,ATSC0m,ATSC0i,ATSC0e,ATSC0c,VE2_D,SpMAD_D,nHBint2,nHBint3,ETA_Epsilon_1,nHBint6,nHBint7,nHBint4,nHBint5,nHBint8,nHBint9,nBondsS,AATS2p,AATS2s,nBondsT,AATS2e,nBondsD,AATS2i,AATS2m,nBondsM,nBonds2,MDEN-33,Sp,Sv,Si,FMF,nRotB,n7HeteroRing,minssssC,SwHBa,Zagreb,SRW6,SRW7,SRW4,SRW5,SRW2,khs.sCl,SRW8,SRW9,maxHsNH2,SCH-5,SCH-6,SCH-7,khs.sF,nF9Ring,ATS6p,maxaasN,MAXDP2,minHtCH,nsNH2,nFG12Ring,VE1_DzZ,VE1_Dze,GATS4p,GATS4s,VE1_Dzm,GATS4v,GATS4i,VE1_Dzs,GATS4m,ndsCH,VE1_Dzv,GATS4c,GATS4e,ETA_Beta_ns,McGowan_Volume,n5Ring,ETA_dAlpha_B,ATSC7s,ATSC7p,ETA_dAlpha_A,ATSC7v,ATSC7i,ATSC7m,ATSC7c,VC-4,VC-5,VC-3,ATSC7e,maxssssNp,JGI2,JGI3,JGI1,JGI6,JGI7,JGI4,JGI5,JGI8,JGI9,SpAD_DzZ,SpAD_Dze,SpAD_Dzm,SpAD_Dzi,SpAD_Dzv,SpAD_Dzp,SpAD_Dzs,nsssCH,nBonds,LipinskiFailures,SpDiam_D,minHdsCH,SssO,SssS,C2SP3,C2SP2,C2SP1,GATS2p,ETA_Shape_X,ETA_Shape_Y,ETA_Shape_P,naaNH,khs.dCH2,AVP-5,AVP-4,AVP-7,AVP-1,AVP-0,AVP-2,AATS1v,AATS1p,AATS1s,AATS1m,MDEN-22,AATS1i,AATS1e,maxaaNH,maxHaaNH,nT8HeteroRing,GATS7c,GATS7m,GATS7v,GATS7p,GATS7s,SsOm,SsOH,AATSC4v,maxHBd,AATSC4s,khs.sBr,maxHBa,khs.dsN,SHssNH,AATSC4e,AATSC4c,AATSC4m,AATSC4i,SHBint10,ATS2v,ATS2p,ATS2s,CrippenLogP,ATS2i,JGT,MPC10,ndNH,VAdjMat,khs.ddssS,nT7Ring,khs.dsCH,ATSC6p,ATSC6s,ATSC6v,ATSC6i,ATSC6m,ATSC6c,ATSC6e,SpMin1_Bhi,SpMin1_Bhm,SpMin1_Bhp,SpMin1_Bhs,nT11HeteroRing,SpMin1_Bhv,SHother,AATS0s,SpMin4_Bhv,AATS0p,SpMin4_Bhp,AATS0v,SpMin4_Bhs,SpMin4_Bhm,AATS0i,SpMin4_Bhi,AATS0m,minsssCH,SpMin4_Bhe,nAtomLAC,AATS0e,nsCH3,MWC3,ATSC5v,MLFER_S,ETA_dBetaP,AATSC4p,nRotBt,nsOm,SHaaNH,nsOH,AATSC5v,AATSC5s,nssssNp,AATSC5e,naasN,AATSC5c,AATSC5m,nsssN,SpMax_Dt,AATSC5i,naasC,VR3_D,VR1_D,VR1_Dt,ETA_Epsilon_2,MLogP,nHBAcc2,nHBAcc3,AMR,AMW,GATS6c,sumI,GATS6e,gmax,maxHssNH,MATS5s,maxsNH2,GATS6m,maxHBint8,maxHBint9,GATS6p,C1SP2,C1SP3,khs.tsC,maxHBint2,maxHBint3,maxHBint4,maxHBint5,maxHBint6,maxHBint7,AVP-6,nHdNH,ATSC5e,C4SP3,AVP-3,ATSC5c,ATSC5m,nHother,ATSC5i,VCH-5,VCH-7,VCH-6,Mse,nsF,DELS2,MATS8m,ATS3v,ATS3s,ATS3p,ATS3e,MATS8i,Kier2,Kier3,Kier1,HybRatio,ATS3i,MDEN-23,SHBint9,SHBint8,SHBint3,SHBint2,SHBint7,SHBint6,SHBint5,SHBint4,DELS,minHsNH2,nHeteroRing,GATS7e,ETA_Psi_1,mindssC,nwHBa,maxHBint10,mindNH,GATS7i,nHssNH,nAtom,Spe,khs.dS,khs.dO,maxwHBa,AATSC6p,AATSC6s,AATSC6v,AATSC6c,AATSC6e,AATSC6i,AATSC6m,SssssNp,AATSC7c,nssCH2,ASP-2,ASP-3,ASP-0,ASP-1,ASP-6,ASP-7,ASP-4,ASP-5,ATS0s,MATS8v,ATS0p,MATS8s,ATS0v,MATS8p,MATS8e,MATS8c,ATS0e,ATS0i,ATS0m,GGI9,GGI8,GGI1,GGI3,GGI2,GGI5,GGI4,GGI7,GGI6,nTRing,nT10Ring,TIC0,TIC1,TIC2,TIC3,TIC4,TIC5,maxsCl,ntCH,khs.aaCH,ZMIC4,ZMIC5,ZMIC0,ZMIC1,ZMIC2,ZMIC3,minHother,ATSC4c,ATSC4e,ATSC4i,ATSC4m,ATSC4s,ATSC4p,ATSC4v,SpMax1_Bhs,SpMax1_Bhp,SpMax1_Bhv,hmin,SpMax1_Bhe,SpMax1_Bhi,SpMax1_Bhm,MPC6,nAtomP,MPC4,MPC5,MPC2,VR3_Dzv,VR3_Dzs,MPC8,VR3_Dzp,VR3_Dzm,SpMAD_Dzp,VR3_Dzi,VR3_Dze,SsF,minaaO,VR3_DzZ,mintCH,Sse,C3SP2,VR1_DzZ,VR1_Dzp,VR1_Dzs,SdCH2,SHtCH,VR1_Dzi,VR1_Dzm,VR1_Dze,maxdsN,AATSC7v,AATSC7s,AATSC7p,AATSC7m,AATSC7i,nHdsCH,AATSC7e,BIC2,BIC3,BIC0,BIC1,SIC5,SIC4,SIC1,SIC0,SIC3,SIC2,naaCH,minHBd,minHBa,AATSC1p,nssO,AATSC0i,ALogp2,nssS,AATSC1i,SaaS,SaaO,SaaN,maxsBr,GATS8m,SpMax2_Bhv,GATS8i,SpMax2_Bhs,GATS8e,GATS8c,SpMax2_Bhe,SpMax2_Bhm,GATS8v,GATS8p,GATS8s,piPC3,piPC2,piPC1,piPC7,piPC6,piPC5,piPC4,piPC9,piPC8,maxHdsCH,nT11Ring,ATS1v,ATS1p,ATS1s,ATS1i,SpMAD_Dt,ATS1e,VR2_Dzi,n6HeteroRing,MPC3,ATS2e,VR2_Dzv,minHBint9,VE2_Dzs,VE2_Dzp,VE2_Dzv,ATS2m,VE2_Dzi,VE2_Dzm,maxtCH,minaaNH,VE2_Dze,VE2_DzZ,nHAvin,meanI,nHCsatu,nHCsats,apol,ATS5i,nF12Ring,mindS,mindO,MolIP,maxdsCH,ndCH2,TopoPSA,ETA_EtaP_B_RC,MDEO-11,MDEO-12,AATSC0s,SpMax5_Bhv,AATSC0p,SpMax5_Bhs,AATSC0v,SpMax5_Bhp,SpMax5_Bhm,SpMax5_Bhi,AATSC0c,SpMax5_Bhe,AATSC0e,EE_D,VE3_DzZ,C3SP3,VE3_Dzv,minddssS,ATS6s,VE3_Dzs,VE3_Dzp,ATS6v,ATS6i,VE3_Dzm,ATS6m,VE3_Dzi,VE3_Dze,ATS6e,nTG12HeteroRing,VPC-6,VPC-5,VPC-4,MLFER_E,nBondsD2,nT12Ring,Mpe,maxHdCH2,nT5HeteroRing,nHeavyAtom,nRing,GATS5c,nF12HeteroRing,GATS5e,VR1_Dzv,minsssN,topoShape,ndO,ndS,nssNH,VE1_Dt,maxHaaCH,nHBAcc,VE3_D,nsCl,VE1_D,AATSC1s,AATSC1v,AATSC1m,AATSC1c,AATSC1e,LipoaffinityIndex,n6Ring,ETA_Eta,WTPT-1,WTPT-2,WTPT-3,WTPT-4,WTPT-5,ETA_EtaP_L,ETA_EtaP_F,ETA_EtaP_B,nT5Ring,SHdNH,ETA_dEpsilon_C,MDEO-22,is_toxic
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