Galaxy History ' SVM_Light_QSAR'


DatasetAnnotation
1: active_smiles.sdf
1,336 lines
format: txt, database: ?
Info:
uploaded txt file
Mrv1653001031817052D
10 11 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2: Inactive_smiles.sdf
2,383 lines
format: txt, database: ?
Info:
uploaded txt file
Mrv1653001031817062D
4 3 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3: PaDEL on data 1
78 lines
format: txt, database: ?
Info:
Processing AUTOGEN_file_1 in file.sdf (1/77).
Processing AUTOGEN_file_2 in file.sdf (2/77).
Processing AUTOGEN_file_3 in file.sdf (3/77).
Processing AUTOGEN_file_4 in file.sdf (4/77).
Processing AUTOGEN_file_5 in file.sdf (5/77).
Processing AUTOGEN_
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
4: PaDEL on data 2
96 lines
format: txt, database: ?
Info:
Processing AUTOGEN_file_1 in file.sdf (1/95).
Processing AUTOGEN_file_2 in file.sdf (2/95).
Processing AUTOGEN_file_3 in file.sdf (3/95).
Processing AUTOGEN_file_5 in file.sdf (5/95).
Processing AUTOGEN_file_4 in file.sdf (4/95).
Processing AUTOGEN_
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
5: Build QSAR Model: SVMlight on data 3 and data 4
144 lines
format: model, database: ?
Info:
Scanning examples...done
Reading examples into memory...100..OK. (172 examples read)
Setting default regularization parameter C=0.0000
Optimizing.............................................................................................................
SVM-light Version V6.02
0 # kernel type
3 # kernel parameter -d
1 # kernel parameter -g
1 # kernel parameter -s
1 # kernel parameter -r
6: Unknown.sdf.sdf
1,148 lines
format: txt, database: ?
Info:
uploaded txt file
cpd1
Mrv1653012231714032D
53 56 0 0 0 0 999 V2000
3.9629 6.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4478 5.9218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7: PaDEL on data 6
12 lines
format: txt, database: ?
Info:
Processing cpd1 in file.sdf (1/11).
Processing cpd2 in file.sdf (2/11).
Processing cpd3 in file.sdf (3/11).
Processing cpd4 in file.sdf (4/11).
Processing cpd5 in file.sdf (5/11).
Processing cpd6 in file.sdf (6/11).
Processing cpd7 in file.sdf (7/1
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
8: Classify Data :SVMlight on data 7 and data 5
11 lines
format: txt, database: ?
Info:
Reading model...OK. (133 support vectors read)
Classifying test examples..done
Runtime (without IO) in cpu-seconds: 0.00
Accuracy on test set: 100.00% (11 correct, 0 incorrect, 11 total)
Precision/recall on test set: -nan%/-nan%
-1.3790369
-1.3889045
-1.3830961
-1.3808485
-1.3792528
-1.3745661
10: Unkown_94_molecules.sdf
5,049 lines
format: txt, database: ?
Info: uploaded txt file
Mrv1653001031817232D
12 11 0 0 1 0 999 V2000
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13: PaDEL on data 10
101 lines
format: txt, database: ?
Info:
Processing AUTOGEN_file_1 in file.sdf (1/100).
Processing AUTOGEN_file_2 in file.sdf (2/100).
Processing AUTOGEN_file_3 in file.sdf (3/100).
Processing AUTOGEN_file_4 in file.sdf (4/100).
Processing AUTOGEN_file_5 in file.sdf (5/100).
Processing AUT
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
15: Galaxy5-[Build_QSAR_Model__SVMlight__on_data_3_and_data_4].model
144 lines
format: txt, database: ?
Info:
uploaded txt file
SVM-light Version V6.02
0 # kernel type
3 # kernel parameter -d
1 # kernel parameter -g
1 # kernel parameter -s
1 # kernel parameter -r
21: PaDEL_on_data_10.csv
95 lines
format: txt, database: ?
Info:
uploaded txt file
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
22: Classify Data :SVMlight on data 21 and data 15
94 lines
format: txt, database: ?
Info:
Reading model...OK. (133 support vectors read)
Classifying test examples..done
Runtime (without IO) in cpu-seconds: 0.00
Accuracy on test set: 92.55% (87 correct, 7 incorrect, 94 total)
Precision/recall on test set: 0.00%/-nan%
-1.1454379
-1.117585
-1.0936488
-0.94285373
-0.82516814
-0.75994608
23: active_new.smi
61 lines
format: txt, database: ?
Info:
uploaded txt file
Mrv1653001031817052D
10 11 0 0 0 0 999 V2000
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24: Inactive_new.smi
67 lines
format: txt, database: ?
Info:
uploaded txt file
Mrv1653001031817062D
4 3 0 0 0 0 999 V2000
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27: PaDEL on data 23
4 lines
format: txt, database: ?
Info:
Processing AUTOGEN_file_2 in file.sdf (2/3).
Processing AUTOGEN_file_1 in file.sdf (1/3).
Processing AUTOGEN_file_3 in file.sdf (3/3).
Descriptor calculation completed in 0.681 secs . Average speed: 0.23 s/mol.
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
28: PaDEL on data 24
4 lines
format: txt, database: ?
Info:
Processing AUTOGEN_file_1 in file.sdf (1/3).
Processing AUTOGEN_file_2 in file.sdf (2/3).
Processing AUTOGEN_file_3 in file.sdf (3/3).
Descriptor calculation completed in 0.675 secs . Average speed: 0.23 s/mol.
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
29: Build QSAR Model: SVMlight on data 27 and data 28
17 lines
format: model, database: ?
Info:
Scanning examples...done
Reading examples into memory...OK. (6 examples read)
Setting default regularization parameter C=0.2845
Optimizing...done. (4 iterations)
Optimization finished (1 misclassified, maxdiff=0.00000).
Runtime in cpu-seconds: 0.00
Numbe
SVM-light Version V6.02
0 # kernel type
3 # kernel parameter -d
1 # kernel parameter -g
1 # kernel parameter -s
1 # kernel parameter -r
30: 4_mol.csv
5 lines
format: txt, database: ?
Info:
uploaded txt file
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
31: Classify Data :SVMlight on data 30 and data 29
4 lines
format: txt, database: ?
Info:
Reading model...OK. (6 support vectors read)
Classifying test examples..done
Runtime (without IO) in cpu-seconds: 0.00
Accuracy on test set: 50.00% (2 correct, 2 incorrect, 4 total)
Precision/recall on test set: 0.00%/-nan%
0.17511186
-0.88364034
0.24347714
-1.4947183
32: 10_mol.csv
11 lines
format: txt, database: ?
Info: uploaded txt file
Name,nAcid,ALogP,ALogp2,AMR,apol,naAromAtom,nAromBond,nAtom,nHeavyAtom,nH,nB,nC,nN,nO,nS,nP,nF,nCl,nBr,nI,nX,ATSc1,ATSc2,ATSc3,ATSc4,ATSc5,ATSm1,ATSm2,ATSm3,ATSm4,ATSm5,ATSp1,ATSp2,ATSp3,ATSp4,ATSp5,nBase,BCUTw-1l,BCUTw-1h,BCUTc-1l,BCUTc-1h,BCUTp-1l,BCUTp-
1h,nBonds,nBonds2,nBondsS,nBondsS2,nBondsS3,nBondsD,nBondsD2,nBondsT,nBondsQ,nBondsM,bpol,C1SP1,C2SP1,C1SP2,C2SP2,C3SP2,C1SP3,C2SP3,C3SP3,C4SP3,SCH-3,SCH-4,SCH-5,SCH-6,SCH-7,VCH-3,VCH-4,VCH-5,VCH-6,VCH-7,SC-3,SC-4,SC-5,SC-6,VC-3,VC-4,VC-5,VC-6,SPC-4,SPC-5,
SPC-6,VPC-4,VPC-5,VPC-6,SP-0,SP-1,SP-2,SP-3,SP-4,SP-5,SP-6,SP-7,VP-0,VP-1,VP-2,VP-3,VP-4,VP-5,VP-6,VP-7,CrippenLogP,CrippenMR,ECCEN,nHBd,nwHBd,nHBa,nwHBa,nHBint2,nHBint3,nHBint4,nHBint5,nHBint6,nHBint7,nHBint8,nHBint9,nHBint10,nHsOH,nHdNH,nHsSH,nHsNH2,nHss
NH,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,ndN
H,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,nss
AsH,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,S
33: Classify Data :SVMlight on data 32 and data 29
10 lines
format: txt, database: ?
Info:
Reading model...OK. (6 support vectors read)
Classifying test examples..done
Runtime (without IO) in cpu-seconds: 0.00
Accuracy on test set: 40.00% (4 correct, 6 incorrect, 10 total)
Precision/recall on test set: 0.00%/-nan%
0.17511186
-0.88364034
0.24347714
-1.4947183
0.23673007
0.99999999
34: Classify Data :SVMlight on data 32 and data 15
10 lines
format: txt, database: ?
Info:
Reading model...OK. (133 support vectors read)
Classifying test examples..done
Runtime (without IO) in cpu-seconds: 0.00
Accuracy on test set: 100.00% (10 correct, 0 incorrect, 10 total)
Precision/recall on test set: -nan%/-nan%
-1.3179282
-1.3165437
-1.3361477
-1.3268669
-1.3169684
-1.333814
35: Descriptor Calculator result on active_new.smi
5 lines
format: tabular, database: ?
123456789101112131415
DescriptorMol.Wt.AlogPXlogPMol. RefractivityPol. Surf. AreaH-Bond DonorsH-Bond AcceptorsNo. of AtomsRot. Bond CountAcid Group CountNo. of Rigid BondsNo. of RingsStruct. AlertsNo. of Aromatic Rings
mol1134.037-0.3731.6541.65118.4602160011221
mol2118.9370.7220.60619.3623.79016003010
mol3212.9252.2482.36252.3437.6601140011202
Source: /home/galaxy/galaxy-dist/database/files/022/dataset_22836.dat
36: Descriptor Calculator result on Inactive_new.smi
5 lines
format: tabular, database: ?
123456789101112131415
DescriptorMol.Wt.AlogPXlogPMol. RefractivityPol. Surf. AreaH-Bond DonorsH-Bond AcceptorsNo. of AtomsRot. Bond CountAcid Group CountNo. of Rigid BondsNo. of RingsStruct. AlertsNo. of Aromatic Rings
mol158.042-0.2440.18516.19517.070110003000
mol2166.0270.5331.25242.95474.624182210101
mol3166.0270.5331.25242.95474.624182210101
Source: /home/galaxy/galaxy-dist/database/files/022/dataset_22837.dat
38: new_active.csv
4 lines
format: txt, database: ?
Info:
uploaded txt file
Descriptor,Mol.Wt.,AlogP,XlogP,Mol. Refractivity,Pol. Surf. Area,H-Bond Donors,H-Bond Acceptors,No. of Atoms,Rot. Bond Count,Acid Group Count,No. of Rigid Bonds,No. of Rings,Struct. Alerts,No. of Aromatic Rings
mol1,134.037,-0.373,1.65,41.651,18.46,0,2,16,0,0,11,2,2,1
mol2,118.937,0.722,0.606,19.36,23.79,0,1,6,0,0,3,0,1,0
mol3,212.925,2.248,2.362,52.34,37.66,0,1,14,0,0,11,2,0,2
39: new_inactive.csv
4 lines
format: txt, database: ?
Info:
uploaded txt file
Descriptor,Mol.Wt.,AlogP,XlogP,Mol. Refractivity,Pol. Surf. Area,H-Bond Donors,H-Bond Acceptors,No. of Atoms,Rot. Bond Count,Acid Group Count,No. of Rigid Bonds,No. of Rings,Struct. Alerts,No. of Aromatic Rings
mol1,58.042,-0.244,0.185,16.195,17.07,0,1,10,0,0,3,0,0,0
mol2,166.027,0.533,1.252,42.954,74.6,2,4,18,2,2,10,1,0,1
mol3,166.027,0.533,1.252,42.954,74.6,2,4,18,2,2,10,1,0,1
40: Build QSAR Model: SVMlight on data 38 and data 39
17 lines
format: model, database: ?
Info:
Scanning examples...done
Reading examples into memory...OK. (6 examples read)
Setting default regularization parameter C=0.0000
Optimizing...done. (4 iterations)
Optimization finished (4 misclassified, maxdiff=0.00000).
Runtime in cpu-seconds: 0.03
Numbe
SVM-light Version V6.02
0 # kernel type
3 # kernel parameter -d
1 # kernel parameter -g
1 # kernel parameter -s
1 # kernel parameter -r