Published Histories | prasun-dutta | MPDS_prasun_test_25th_Feb_2014
Import history

Galaxy History ' MPDS_prasun_test_25th_Feb_2014'


DatasetAnnotation
1: 440_3d.sdf
132 lines
format: txt, database: ?
Info:
uploaded txt file
440
OpenBabel02091413493D
39 40 0 0 0 0 0 0 0 0999 V2000
-0.4486 -1.6234 1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -5.7053 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0
2: Compound Library Search
67.4 KB
format: html, database: ?
HTML file
3: Molecule cloud on data 1
0 bytes
An error occurred running this job:
convert: unable to open image `mcloud.png': No such file or directory @ blob.c/OpenBlob/2480.
convert: unable to open file `mcloud.png' @ png.c/ReadPNGImage/2889.
convert: missing an image filename `mcloud1.jpg' @ convert.c/ConvertImageCommand/2800.
cp:
4: Library generator
4,539 lines
format: txt, database: ?
Info:
CCCCCC
C6H6
molecules 217
Duration: 3057 miliseconds
CDK 0225141827
6 7 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 C 0 0 0 0 0 0 0 0 0 0 0 0
5: Library generator on data 4
0 bytes
An error occurred running this job:
CCCCCC
Exception in thread "main" java.lang.reflect.InvocationTargetException
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMeth
6: Library generator on data 1
0 bytes
An error occurred running this job:
CCCCCC
Exception in thread "main" java.lang.reflect.InvocationTargetException
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMeth
7: Converter on data 1
111 lines
format: mol2, database: ?
Info:
| execution host: mpds.stage.osdd.net |
| execution time: 2014-02-25, 18:45:45 (IST) |
--------------------------------------------------


wrote 1 molecules.
@<TRIPOS>MOLECULE
440
39 40 0
SMALL
USER_CHARGES
8: Converter on data 7
82 lines
format: pdb, database: ?
Info:
| execution host: mpds.stage.osdd.net |
| execution time: 2014-02-25, 18:46:07 (IST) |
--------------------------------------------------


wrote 1 molecules.
HEADER 25-FEB-14
HETATM 1 O UNK 1 -0.449 -1.623 1.007 1.00 20.00 O
HETATM 2 O UNK 1 -0.350 -5.705 -1.663 1.00 20.00 O
HETATM 3 O UNK 1 -0.938 -4.470 0.778 1.00 20.00 O
HETATM 4 N UNK 1 -1.438 -2.246 -7.066 1.00 20.00 N
HETATM 5 N UNK 1 -3.095 -1.543 -5.543 1.00 20.00 N
9: PaDEL1 on data 1
2 lines
format: txt, database: ?
Info:
Processing 440 in file.sdf (1/1).
Descriptor calculation completed in 4.698 secs . Average speed: 4.70 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
10: PaDEL1 on data 1
2 lines
format: txt, database: ?
Info:
Processing 440 in file.sdf (1/1).
Descriptor calculation completed in 5.59 secs . Average speed: 5.06 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
11: CDKDescriptorCalculation on data 1
2 lines
format: txt, database: ?
Info:
ALOGPDescriptor[]
AminoAcidCountDescriptor[]
APolDescriptor[]
AromaticAtomsCountDescriptor[]
AromaticBondsCountDescriptor[]
AtomCountDescriptor[]
AutocorrelationDescriptorCharge[]
AutocorrelationDescriptorMass[]
AutocorrelationDescriptorPolarizability[]
MOLID ALOGPDescriptor AminoAcidCountDescriptor APolDescriptor AromaticAtomsCountDescriptor AromaticBondsCountDescriptor AtomCountDescriptor AutocorrelationDescriptorCharge AutocorrelationDescriptorMass AutocorrelationDescriptorPolarizability BondCountDescr
iptor BPolDescriptor CarbonTypesDescriptor ChiChainDescriptor ChiClusterDescriptor ChiPathClusterDescriptor ChiPathDescriptor CPSADescriptor EccentricConnectivityIndexDescriptor FMFDescriptor FragmentComplexityDescriptor GravitationalIndexDescriptor HBondA
cceptorCountDescriptor HBondDonorCountDescriptor HybridizationRatioDescriptor IPMolecularLearningDescriptor KappaShapeIndicesDescriptor KierHallSmartsDescriptor LargestChainDescriptor LargestPiSystemDescriptor LengthOverBreadthDescriptor LongestAliphaticCh
ainDescriptor MannholdLogPDescriptor MDEDescriptor MomentOfInertiaDescriptor PetitjeanNumberDescriptor PetitjeanShapeIndexDescriptor RotatableBondsCountDescriptor TPSADescriptor VABCDescriptor VAdjMaDescriptor WeightDescriptor WeightedPathDescriptor WHIMDe
scriptor WienerNumbersDescriptor ZagrebIndexDescriptor
440 -1.7166999999999981,2.9470588899999934,79.8372 0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0 43.448273999999984 0 0 39 0.6530434939793669,-0.4282386530979087,0.06305409636495146,0.12962940063038075,-0.06388515659697434 24.763328311728763,24.98964346187806,33
12: 1DG5.pdb
1,910 lines
format: txt, database: ?
Info:
uploaded txt file
HEADER OXIDOREDUCTASE 23-NOV-99 1DG5
TITLE DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH
TITLE 2 NADPH AND TRIMETHOPRIM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE;
COMPND 3 CHAIN: A;
13: ligand.pdb
134 lines
format: txt, database: ?
Info:
uploaded txt file
HETATM 1 C1 TOP A 201 5.983 25.793 10.188 1.00 15.23 C
HETATM 2 N2 TOP A 201 6.240 26.276 8.952 1.00 14.14 N
HETATM 3 C3 TOP A 201 6.557 25.429 7.993 1.00 13.17 C
HETATM 4 N4 TOP A 201 6.803 25.909 6.738 1.00 11.39 N
HETATM 5 N5 TOP A 201 6.680 24.074 8.050 1.00 14.17 N
HETATM 6 C6 TOP A 201 6.437 23.541 9.250 1.00 14.33 C
15: output_link
1.4 MB
format: html, database: ?
Info:
ATOM 756 CA TYR A 100 4.101 -6.343 0.682 1.00 0.00 0.191 C
4.101,-6.343,0.682
HTML file
16: multi_3d.sdf
202 lines
format: txt, database: ?
Info:
uploaded txt file
1
OpenBabel02091417533D
14 13 0 0 1 0 0 0 0 0999 V2000
3.7860 -2.3833 0.2244 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 -2.4327 3.5272 O 0 5 0 0 0 0 0 0 0 0 0 0
17: Descriptor Calculator result on multi_3d.sdf
4 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
mol1203.116-2.14-1.00146.40766.4304316070250
mol2204.124-1.462-0.5248.68563.614326170250
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2746.dat
18: DruLiTo on data 17
4 lines
format: tabular, database: ?
12345678910
Filters Lipinski Rule Ghose Filter CMC Filter Veber Filter MDDR Like Rule BBB-Likeness Unweigthed QED Weighted QED
mol1+--+-+--
mol2+--+----
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2746.dat
19: Positive Ligands File
272 lines, 68 comments
format: tabular, database: ?
1
1
OpenBabel02251419353D
31 30 0 0 0 0 0 0 0 0999 V2000
3.7860 -2.3833 0.2244 O 0 0 0 0 0
1.1379 -2.4327 3.5272 O 0 0 0 0 0
20: Negative Ligands File
empty
format: tabular, database: ?
21: Positive Ligands File
empty
format: tabular, database: ?
22: Negative Ligands File
empty
format: tabular, database: ?
23: Positive Ligands File
empty
format: tabular, database: ?
24: Negative Ligands File
empty
format: tabular, database: ?
25: Positive Ligands File
135 lines, 34 comments
format: tabular, database: ?
1
1
OpenBabel02251419353D
31 30 0 0 0 0 0 0 0 0999 V2000
3.7860 -2.3833 0.2244 O 0 0 0 0 0
1.1379 -2.4327 3.5272 O 0 0 0 0 0
26: Negative Ligands File
137 lines, 34 comments
format: tabular, database: ?
1
2
OpenBabel02251419353D
32 31 0 0 0 0 0 0 0 0999 V2000
1.2763 2.8002 0.7026 O 0 0 0 0 0
-1.0509 -0.7779 -1.3595 O 0 0 0 0 0
27: BCS Classification result on 440_3d.sdf
8 lines, 2 comments
format: tabular, database: ?
123456
Molecule/DescriptorlogSXlogPBCS ClassSolubilityPermeability
mol1-2.2250.783IIIHighLow
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
BCS class Solubility Permeability
I High High
28: Toxicity Filter result on 440_3d.sdf
0 bytes
An error occurred running this job:
Exception in thread "main" com.ggasoftware.indigo.IndigoException: scanner: null input
at com.ggasoftware.indigo.Indigo.checkResult(Indigo.java:80)
at com.ggasoftware.indigo.Indigo.loadSmarts(Indigo.java:450)
at mpds.toxicityfilter.MPDSToxicityFilter.
29: 3D Visualization on data 1
394 bytes
format: html, database: ?
HTML file
30: 3D Visualization on data 12
888 bytes
format: html, database: ?
HTML file
31: 1DG5.pdb
1,910 lines
format: txt, database: ?
Info:
uploaded txt file
HEADER OXIDOREDUCTASE 23-NOV-99 1DG5
TITLE DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH
TITLE 2 NADPH AND TRIMETHOPRIM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE;
COMPND 3 CHAIN: A;
32: Generate Ligplot on data 31
55.6 KB
format: jpg, database: ?
Info:
Opening PDB file [/home/galaxy/galaxy-dist/database/files/002/dataset_2900.dat] ...

Searching for HET groups in PDB file ...

Processing CONECT records ...

Number of HET residues read in = 5
Number of atom records store
Image in jpg format
33: 3D Visualization on data 31
888 bytes
format: html, database: ?
HTML file
34: Library generator
empty
format: txt, database: ?
Info:
CCCCCCO
C6H6OH
molecules 0
Duration: 14016 miliseconds
35: Library generator
4,539 lines
format: txt, database: ?
Info:
CCCCCC
C6H6
molecules 217
Duration: 2866 miliseconds
CDK 0304141442
6 7 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 C 0 0 0 0 0 0 0 0 0 0 0 0
36: 1DG5.pdb
1,910 lines
format: txt, database: ?
Info:
uploaded txt file
HEADER OXIDOREDUCTASE 23-NOV-99 1DG5
TITLE DIHYDROFOLATE REDUCTASE OF MYCOBACTERIUM TUBERCULOSIS COMPLEXED WITH
TITLE 2 NADPH AND TRIMETHOPRIM
COMPND MOL_ID: 1;
COMPND 2 MOLECULE: DIHYDROFOLATE REDUCTASE;
COMPND 3 CHAIN: A;
37: output_link
1.4 MB
format: html, database: ?
Info:
ATOM 756 CA TYR A 100 4.101 -6.343 0.682 1.00 0.00 0.191 C
4.101,-6.343,0.682
HTML file
38: Descriptor Calculator result on multi_3d.sdf
4 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
mol1203.116-2.14-1.00146.40766.4304316070250
mol2204.124-1.462-0.5248.68563.614326170250
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2746.dat
39: DruLiTo on data 38
4 lines
format: tabular, database: ?
12345678910
Filters Lipinski Rule Ghose Filter CMC Filter Veber Filter MDDR Like Rule BBB-Likeness Unweigthed QED Weighted QED
mol1+--+-+--
mol2+--+----
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2746.dat
40: Positive Ligands File
135 lines, 34 comments
format: tabular, database: ?
1
1
OpenBabel03041415063D
31 30 0 0 0 0 0 0 0 0999 V2000
3.7860 -2.3833 0.2244 O 0 0 0 0 0
1.1379 -2.4327 3.5272 O 0 0 0 0 0
41: Negative Ligands File
137 lines, 34 comments
format: tabular, database: ?
1
2
OpenBabel03041415063D
32 31 0 0 0 0 0 0 0 0999 V2000
1.2763 2.8002 0.7026 O 0 0 0 0 0
-1.0509 -0.7779 -1.3595 O 0 0 0 0 0
42: BCS Classification result on Positive Ligands File
8 lines, 2 comments
format: tabular, database: ?
123456
Molecule/DescriptorlogSXlogPBCS ClassSolubilityPermeability
mol1-0.073-1.001IIIHighLow
=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=
BCS class Solubility Permeability
I High High
43: 3D Visualization on data 1
888 bytes
format: html, database: ?
HTML file
44: Generate Circos
347.1 KB
format: png, database: ?
Image in png format
45: Generate Ligplot on data 12
0 bytes
An error occurred running this job:
Opening PDB file [/home/galaxy/galaxy-dist/database/files/002/dataset_2740.dat] ...

Searching for HET groups in PDB file ...

Processing CONECT records ...

Number of HET residues read in = 5
Number of atom records store
46: Generate Ligplot on data 12
55.6 KB
format: jpg, database: ?
Info:
Opening PDB file [/home/galaxy/galaxy-dist/database/files/002/dataset_2740.dat] ...

Searching for HET groups in PDB file ...

Processing CONECT records ...

Number of HET residues read in = 5
Number of atom records store
Image in jpg format
47: output_link
1.4 MB
format: html, database: ?
Info:
ATOM 756 CA TYR A 100 4.101 -6.343 0.682 1.00 0.00 0.191 C
4.101,-6.343,0.682
HTML file