Galaxy History ' QSAR_SVMlight'


DatasetAnnotation
2: Inactivesmile.sdf
806 lines
format: txt, database: ?
Info:
uploaded txt file
mol11
OpenBabel05201612242D
33 37 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4: Activesmile.sdf
724 lines
format: txt, database: ?
Info:
uploaded txt file
Mol1
OpenBabel05201612242D
38 42 0 0 1 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6: Unknown.sdf
688 lines
format: txt, database: ?
Info:
uploaded txt file
cpd1
OpenBabel05201612242D
30 33 0 0 0 0 0 0 0 0999 V2000
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11: PaDEL1 on data 4
12 lines
format: txt, database: ?
Info:
Processing Mol1 in file.sdf (1/11).
Processing mol2 in file.sdf (2/11).
Processing mol3 in file.sdf (3/11).
Processing mol4 in file.sdf (4/11).
Processing mol6 in file.sdf (6/11).
Processing mol5 in file.sdf (5/11).
Processing mol7 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
12: PaDEL1 on data 2
14 lines
format: txt, database: ?
Info:
Processing mol11 in file.sdf (1/13).
Processing mol22 in file.sdf (2/13).
Processing mol44 in file.sdf (4/13).
Processing mol33 in file.sdf (3/13).
Processing mol55 in file.sdf (5/13).
Processing mol66 in file.sdf (6/13).
Processing mol77 in file.s
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
13: Build QSAR Model: SVMlight on data 11 and data 12
33 lines
format: model, database: ?
Info:
Scanning examples...done
Reading examples into memory...OK. (24 examples read)
Setting default regularization parameter C=0.0001
Optimizing............done. (13 iterations)
Optimization finished (11 misclassified, maxdiff=0.00000).
Runtime in cpu-seconds
SVM-light Version V6.02
0 # kernel type
3 # kernel parameter -d
1 # kernel parameter -g
1 # kernel parameter -s
1 # kernel parameter -r
14: PaDEL1 on data 6
12 lines
format: txt, database: ?
Info:
Processing cpd3 in file.sdf (3/11).
Processing cpd1 in file.sdf (1/11).
Processing cpd2 in file.sdf (2/11).
Processing cpd4 in file.sdf (4/11).
Processing cpd6 in file.sdf (6/11).
Processing cpd5 in file.sdf (5/11).
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
16: Classify Data :SVMlight on data 14 and data 13
11 lines
format: txt, database: ?
Info:
Reading model...OK. (22 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%
-0.63461464
-0.6653034
-0.60372208
-0.61731627
-0.66075651
-0.6523281