Published Histories | prasun-dutta | prasun_staging_test_docking
Import history

Galaxy History ' prasun_staging_test_docking'


DatasetAnnotation
1: 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;
2: 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
3: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: vega: command not found
sh: vega: command not found
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized value $gridcenterX in concatenation (.) or string at /home/galaxy/ga
4: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: vega: command not found
sh: vega: command not found
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized value $gridcenterX in concatenation (.) or string at /home/galaxy/ga
5: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: vega: command not found
sh: vega: command not found
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized value $gridcenterX in concatenation (.) or string at /home/galaxy/ga
6: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: vega: command not found
sh: vega: command not found
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized value $gridcenterX in concatenation (.) or string at /home/galaxy/ga
7: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: vega: command not found
sh: vega: command not found
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized value $gridcenterX in concatenation (.) or string at /home/galaxy/ga
8: output_link
20.0 KB
An error occurred running this job:
in sdf,,
sh: /bin/Vega/Bin/Linux_x64/vega: No such file or directory
sh: /bin/Vega/Bin/Linux_x64/vega: No such file or directory
readline() on closed filehandle FH at /home/galaxy/galaxy-dist/tools/Docking/anshu_test.pl line 41.
Use of uninitialized valu
9: output_link
20.0 KB
An error occurred running this job:
in sdf,,
/home/galaxy/bin/Vega/Bin/Linux_x64/vega: error while loading shared libraries: libhdrive.so: cannot open shared object file: No such file or directory
/home/galaxy/bin/Vega/Bin/Linux_x64/vega: error while loading shared libraries: libhdrive.so:
10: Molecule cloud on data 2
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:
11: 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
12: PaDEL1 on data 11
2 lines
format: txt, database: ?
Info:
Processing 440 in file.sdf (1/1).
Descriptor calculation completed in 4.788 secs . Average speed: 4.79 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
13: Descriptor Calculator result on 440_3d.sdf
3 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
mol1290.138-1.7170.78379.837104.4527395017202
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2713.dat
14: DruLiTo on data 13
3 lines
format: tabular, database: ?
12345678910
Filters Lipinski Rule Ghose Filter CMC Filter Veber Filter MDDR Like Rule BBB-Likeness Unweigthed QED Weighted QED
mol1++-+--++
Source: /home/galaxy/galaxy-dist/database/files/002/dataset_2713.dat
15: 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.
16: 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;
17: 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
18: 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