diff options
Diffstat (limited to 'predictions/pa-cdk/pa-cdk.csv')
| -rw-r--r-- | predictions/pa-cdk/pa-cdk.csv | 603 |
1 files changed, 603 insertions, 0 deletions
diff --git a/predictions/pa-cdk/pa-cdk.csv b/predictions/pa-cdk/pa-cdk.csv new file mode 100644 index 0000000..dd8cc01 --- /dev/null +++ b/predictions/pa-cdk/pa-cdk.csv @@ -0,0 +1,603 @@ +Canonical SMILES,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATS0m,ATS1m,ATS2m,ATS3m,ATS4m,ATS5m,ATS6m,ATS7m,ATS8m,ATS0v,ATS1v,ATS2v,ATS3v,ATS4v,ATS5v,ATS6v,ATS7v,ATS8v,ATS0e,ATS1e,ATS2e,ATS3e,ATS4e,ATS5e,ATS6e,ATS7e,ATS8e,ATS0p,ATS1p,ATS2p,ATS3p,ATS4p,ATS5p,ATS6p,ATS7p,ATS8p,ATS0i,ATS1i,ATS2i,ATS3i,ATS4i,ATS5i,ATS6i,ATS7i,ATS8i,AATS0m,AATS1m,AATS2m,AATS3m,AATS4m,AATS5m,AATS6m,AATS7m,AATS8m,AATS0v,AATS1v,AATS2v,AATS3v,AATS4v,AATS5v,AATS6v,AATS7v,AATS8v,AATS0e,AATS1e,AATS2e,AATS3e,AATS4e,AATS5e,AATS6e,AATS7e,AATS8e,AATS0p,AATS1p,AATS2p,AATS3p,AATS4p,AATS5p,AATS6p,AATS7p,AATS8p,AATS0i,AATS1i,AATS2i,AATS3i,AATS4i,AATS5i,AATS6i,AATS7i,AATS8i,ATSC0c,ATSC1c,ATSC2c,ATSC3c,ATSC4c,ATSC5c,ATSC6c,ATSC7c,ATSC8c,ATSC0m,ATSC1m,ATSC2m,ATSC3m,ATSC4m,ATSC5m,ATSC6m,ATSC7m,ATSC8m,ATSC0v,ATSC1v,ATSC2v,ATSC3v,ATSC4v,ATSC5v,ATSC6v,ATSC7v,ATSC8v,ATSC0e,ATSC1e,ATSC2e,ATSC3e,ATSC4e,ATSC5e,ATSC6e,ATSC7e,ATSC8e,ATSC0p,ATSC1p,ATSC2p,ATSC3p,ATSC4p,ATSC5p,ATSC6p,ATSC7p,ATSC8p,ATSC0i,ATSC1i,ATSC2i,ATSC3i,ATSC4i,ATSC5i,ATSC6i,ATSC7i,ATSC8i,ATSC0s,ATSC1s,ATSC2s,ATSC3s,ATSC4s,ATSC5s,ATSC6s,ATSC7s,ATSC8s,AATSC0c,AATSC1c,AATSC2c,AATSC3c,AATSC4c,AATSC5c,AATSC6c,AATSC7c,AATSC8c,AATSC0m,AATSC1m,AATSC2m,AATSC3m,AATSC4m,AATSC5m,AATSC6m,AATSC7m,AATSC8m,AATSC0v,AATSC1v,AATSC2v,AATSC3v,AATSC4v,AATSC5v,AATSC6v,AATSC7v,AATSC8v,AATSC0e,AATSC1e,AATSC2e,AATSC3e,AATSC4e,AATSC5e,AATSC6e,AATSC7e,AATSC8e,AATSC0p,AATSC1p,AATSC2p,AATSC3p,AATSC4p,AATSC5p,AATSC6p,AATSC7p,AATSC8p,AATSC0i,AATSC1i,AATSC2i,AATSC3i,AATSC4i,AATSC5i,AATSC6i,AATSC7i,AATSC8i,AATSC0s,AATSC1s,AATSC2s,AATSC3s,AATSC4s,AATSC5s,AATSC6s,AATSC7s,AATSC8s,MATS1c,MATS2c,MATS3c,MATS4c,MATS5c,MATS6c,MATS7c,MATS8c,MATS1m,MATS2m,MATS3m,MATS4m,MATS5m,MATS6m,MATS7m,MATS8m,MATS1v,MATS2v,MATS3v,MATS4v,MATS5v,MATS6v,MATS7v,MATS8v,MATS1e,MATS2e,MATS3e,MATS4e,MATS5e,MATS6e,MATS7e,MATS8e,MATS1p,MATS2p,MATS3p,MATS4p,MATS5p,MATS6p,MATS7p,MATS8p,MATS1i,MATS2i,MATS3i,MATS4i,MATS5i,MATS6i,MATS7i,MATS8i,MATS1s,MATS2s,MATS3s,MATS4s,MATS5s,MATS6s,MATS7s,MATS8s,GATS1c,GATS2c,GATS3c,GATS4c,GATS5c,GATS6c,GATS7c,GATS8c,GATS1m,GATS2m,GATS3m,GATS4m,GATS5m,GATS6m,GATS7m,GATS8m,GATS1v,GATS2v,GATS3v,GATS4v,GATS5v,GATS6v,GATS7v,GATS8v,GATS1e,GATS2e,GATS3e,GATS4e,GATS5e,GATS6e,GATS7e,GATS8e,GATS1p,GATS2p,GATS3p,GATS4p,GATS5p,GATS6p,GATS7p,GATS8p,GATS1i,GATS2i,GATS3i,GATS4i,GATS5i,GATS6i,GATS7i,GATS8i,GATS1s,GATS2s,GATS3s,GATS4s,GATS5s,GATS6s,GATS7s,GATS8s,nBase,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,Sv,Sse,Spe,Sare,Sp,Si,Mv,Mse,Mpe,Mare,Mp,Mi,CrippenLogP,CrippenMR,SpMax_Dt,SpDiam_Dt,SpAD_Dt,SpMAD_Dt,EE_Dt,VE1_Dt,VE2_Dt,VE3_Dt,VR1_Dt,VR2_Dt,VR3_Dt,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHssNH,nHaaNH,nHsNH3p,nHssNH2p,nHsssNHp,nHtCH,nHdCH2,nHdsCH,nHaaCH,nHCHnX,nHCsats,nHCsatu,nHAvin,nHother,nHmisc,nsLi,nssBe,nssssBem,nsBH2,nssBH,nsssB,nssssBm,nsCH3,ndCH2,nssCH2,ntCH,ndsCH,naaCH,nsssCH,nddC,ntsC,ndssC,naasC,naaaC,nssssC,nsNH3p,nsNH2,nssNH2p,ndNH,nssNH,naaNH,ntN,nsssNHp,ndsN,naaN,nsssN,nddsN,naasN,nssssNp,nsOH,ndO,nssO,naaO,naOm,nsOm,nsF,nsSiH3,nssSiH2,nsssSiH,nssssSi,nsPH2,nssPH,nsssP,ndsssP,nddsP,nsssssP,nsSH,ndS,nssS,naaS,ndssS,nddssS,nssssssS,nSm,nsCl,nsGeH3,nssGeH2,nsssGeH,nssssGe,nsAsH2,nssAsH,nsssAs,ndsssAs,nddsAs,nsssssAs,nsSeH,ndSe,nssSe,naaSe,ndssSe,nssssssSe,nddssSe,nsBr,nsSnH3,nssSnH2,nsssSnH,nssssSn,nsI,nsPbH3,nssPbH2,nsssPbH,nssssPb,SHBd,SwHBd,SHBa,SwHBa,SHBint2,SHBint3,SHBint4,SHBint5,SHBint6,SHBint7,SHBint8,SHBint9,SHBint10,SHsOH,SHdNH,SHsSH,SHsNH2,SHssNH,SHaaNH,SHsNH3p,SHssNH2p,SHsssNHp,SHtCH,SHdCH2,SHdsCH,SHaaCH,SHCHnX,SHCsats,SHCsatu,SHAvin,SHother,SHmisc,SsLi,SssBe,SssssBem,SsBH2,SssBH,SsssB,SssssBm,SsCH3,SdCH2,SssCH2,StCH,SdsCH,SaaCH,SsssCH,SddC,StsC,SdssC,SaasC,SaaaC,SssssC,SsNH3p,SsNH2,SssNH2p,SdNH,SssNH,SaaNH,StN,SsssNHp,SdsN,SaaN,SsssN,SddsN,SaasN,SssssNp,SsOH,SdO,SssO,SaaO,SaOm,SsOm,SsF,SsSiH3,SssSiH2,SsssSiH,SssssSi,SsPH2,SssPH,SsssP,SdsssP,SddsP,SsssssP,SsSH,SdS,SssS,SaaS,SdssS,SddssS,SssssssS,SSm,SsCl,SsGeH3,SssGeH2,SsssGeH,SssssGe,SsAsH2,SssAsH,SsssAs,SdsssAs,SddsAs,SsssssAs,SsSeH,SdSe,SssSe,SaaSe,SdssSe,SssssssSe,SddssSe,SsBr,SsSnH3,SssSnH2,SsssSnH,SssssSn,SsI,SsPbH3,SssPbH2,SsssPbH,SssssPb,minHBd,minwHBd,minHBa,minwHBa,minHBint2,minHBint3,minHBint4,minHBint5,minHBint6,minHBint7,minHBint8,minHBint9,minHBint10,minHsOH,minHdNH,minHsSH,minHsNH2,minHssNH,minHaaNH,minHsNH3p,minHssNH2p,minHsssNHp,minHtCH,minHdCH2,minHdsCH,minHaaCH,minHCHnX,minHCsats,minHCsatu,minHAvin,minHother,minHmisc,minsLi,minssBe,minssssBem,minsBH2,minssBH,minsssB,minssssBm,minsCH3,mindCH2,minssCH2,mintCH,mindsCH,minaaCH,minsssCH,minddC,mintsC,mindssC,minaasC,minaaaC,minssssC,minsNH3p,minsNH2,minssNH2p,mindNH,minssNH,minaaNH,mintN,minsssNHp,mindsN,minaaN,minsssN,minddsN,minaasN,minssssNp,minsOH,mindO,minssO,minaaO,minaOm,minsOm,minsF,minsSiH3,minssSiH2,minsssSiH,minssssSi,minsPH2,minssPH,minsssP,mindsssP,minddsP,minsssssP,minsSH,mindS,minssS,minaaS,mindssS,minddssS,minssssssS,minSm,minsCl,minsGeH3,minssGeH2,minsssGeH,minssssGe,minsAsH2,minssAsH,minsssAs,mindsssAs,minddsAs,minsssssAs,minsSeH,mindSe,minssSe,minaaSe,mindssSe,minssssssSe,minddssSe,minsBr,minsSnH3,minssSnH2,minsssSnH,minssssSn,minsI,minsPbH3,minssPbH2,minsssPbH,minssssPb,maxHBd,maxwHBd,maxHBa,maxwHBa,maxHBint2,maxHBint3,maxHBint4,maxHBint5,maxHBint6,maxHBint7,maxHBint8,maxHBint9,maxHBint10,maxHsOH,maxHdNH,maxHsSH,maxHsNH2,maxHssNH,maxHaaNH,maxHsNH3p,maxHssNH2p,maxHsssNHp,maxHtCH,maxHdCH2,maxHdsCH,maxHaaCH,maxHCHnX,maxHCsats,maxHCsatu,maxHAvin,maxHother,maxHmisc,maxsLi,maxssBe,maxssssBem,maxsBH2,maxssBH,maxsssB,maxssssBm,maxsCH3,maxdCH2,maxssCH2,maxtCH,maxdsCH,maxaaCH,maxsssCH,maxddC,maxtsC,maxdssC,maxaasC,maxaaaC,maxssssC,maxsNH3p,maxsNH2,maxssNH2p,maxdNH,maxssNH,maxaaNH,maxtN,maxsssNHp,maxdsN,maxaaN,maxsssN,maxddsN,maxaasN,maxssssNp,maxsOH,maxdO,maxssO,maxaaO,maxaOm,maxsOm,maxsF,maxsSiH3,maxssSiH2,maxsssSiH,maxssssSi,maxsPH2,maxssPH,maxsssP,maxdsssP,maxddsP,maxsssssP,maxsSH,maxdS,maxssS,maxaaS,maxdssS,maxddssS,maxssssssS,maxSm,maxsCl,maxsGeH3,maxssGeH2,maxsssGeH,maxssssGe,maxsAsH2,maxssAsH,maxsssAs,maxdsssAs,maxddsAs,maxsssssAs,maxsSeH,maxdSe,maxssSe,maxaaSe,maxdssSe,maxssssssSe,maxddssSe,maxsBr,maxsSnH3,maxssSnH2,maxsssSnH,maxssssSn,maxsI,maxsPbH3,maxssPbH2,maxsssPbH,maxssssPb,sumI,meanI,hmax,gmax,hmin,gmin,LipoaffinityIndex,MAXDN,MAXDP,DELS,MAXDN2,MAXDP2,DELS2,ETA_Alpha,ETA_AlphaP,ETA_dAlpha_A,ETA_dAlpha_B,ETA_Epsilon_1,ETA_Epsilon_2,ETA_Epsilon_3,ETA_Epsilon_4,ETA_Epsilon_5,ETA_dEpsilon_A,ETA_dEpsilon_B,ETA_dEpsilon_C,ETA_dEpsilon_D,ETA_Psi_1,ETA_dPsi_A,ETA_dPsi_B,ETA_Shape_P,ETA_Shape_Y,ETA_Shape_X,ETA_Beta,ETA_BetaP,ETA_Beta_s,ETA_BetaP_s,ETA_Beta_ns,ETA_BetaP_ns,ETA_dBeta,ETA_dBetaP,ETA_Beta_ns_d,ETA_BetaP_ns_d,ETA_Eta,ETA_EtaP,ETA_Eta_R,ETA_Eta_F,ETA_EtaP_F,ETA_Eta_L,ETA_EtaP_L,ETA_Eta_R_L,ETA_Eta_F_L,ETA_EtaP_F_L,ETA_Eta_B,ETA_EtaP_B,ETA_Eta_B_RC,ETA_EtaP_B_RC,FMF,fragC,nHBAcc,nHBAcc2,nHBAcc3,nHBAcc_Lipinski,nHBDon,nHBDon_Lipinski,IC0,IC1,IC2,IC3,IC4,IC5,TIC0,TIC1,TIC2,TIC3,TIC4,TIC5,SIC0,SIC1,SIC2,SIC3,SIC4,SIC5,CIC0,CIC1,CIC2,CIC3,CIC4,CIC5,BIC0,BIC1,BIC2,BIC3,BIC4,BIC5,MIC0,MIC1,MIC2,MIC3,MIC4,MIC5,ZMIC0,ZMIC1,ZMIC2,ZMIC3,ZMIC4,ZMIC5,Kier1,Kier2,Kier3,nAtomLC,nAtomP,nAtomLAC,MLogP,McGowan_Volume,MDEC-11,MDEC-12,MDEC-13,MDEC-14,MDEC-22,MDEC-23,MDEC-24,MDEC-33,MDEC-34,MDEC-44,MDEO-11,MDEO-12,MDEO-22,MDEN-11,MDEN-12,MDEN-13,MDEN-22,MDEN-23,MDEN-33,MLFER_A,MLFER_BH,MLFER_BO,MLFER_S,MLFER_E,MLFER_L,MPC2,MPC3,MPC4,MPC5,MPC6,MPC7,MPC8,MPC9,MPC10,TPC,piPC1,piPC2,piPC3,piPC4,piPC5,piPC6,piPC7,piPC8,piPC9,piPC10,TpiPC,R_TpiPCTPC,PetitjeanNumber,nRing,n3Ring,n4Ring,n5Ring,n6Ring,n7Ring,n8Ring,n9Ring,n10Ring,n11Ring,n12Ring,nG12Ring,nFRing,nF4Ring,nF5Ring,nF6Ring,nF7Ring,nF8Ring,nF9Ring,nF10Ring,nF11Ring,nF12Ring,nFG12Ring,nTRing,nT4Ring,nT5Ring,nT6Ring,nT7Ring,nT8Ring,nT9Ring,nT10Ring,nT11Ring,nT12Ring,nTG12Ring,nHeteroRing,n3HeteroRing,n4HeteroRing,n5HeteroRing,n6HeteroRing,n7HeteroRing,n8HeteroRing,n9HeteroRing,n10HeteroRing,n11HeteroRing,n12HeteroRing,nG12HeteroRing,nFHeteroRing,nF4HeteroRing,nF5HeteroRing,nF6HeteroRing,nF7HeteroRing,nF8HeteroRing,nF9HeteroRing,nF10HeteroRing,nF11HeteroRing,nF12HeteroRing,nFG12HeteroRing,nTHeteroRing,nT4HeteroRing,nT5HeteroRing,nT6HeteroRing,nT7HeteroRing,nT8HeteroRing,nT9HeteroRing,nT10HeteroRing,nT11HeteroRing,nT12HeteroRing,nTG12HeteroRing,nRotB,RotBFrac,nRotBt,RotBtFrac,LipinskiFailures,topoRadius,topoDiameter,topoShape,GGI1,GGI2,GGI3,GGI4,GGI5,GGI6,GGI7,GGI8,GGI9,GGI10,JGI1,JGI2,JGI3,JGI4,JGI5,JGI6,JGI7,JGI8,JGI9,JGI10,JGT,SpMax_D,SpDiam_D,SpAD_D,SpMAD_D,EE_D,VE1_D,VE2_D,VE3_D,VR1_D,VR2_D,VR3_D,TopoPSA,VAdjMat,MWC2,MWC3,MWC4,MWC5,MWC6,MWC7,MWC8,MWC9,MWC10,TWC,SRW2,SRW3,SRW4,SRW5,SRW6,SRW7,SRW8,SRW9,SRW10,TSRW,MW,AMW,WTPT-1,WTPT-2,WTPT-3,WTPT-4,WTPT-5,WPATH,WPOL,XLogP,Zagreb 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