Galaxy History ' test history'


DatasetAnnotation
1: 1B1B.pdb
data
format: data, database: ?
Info:
Uploaded temporary file (MPDS_LIBRARY/Drug_Targets_1_loop_preped/1B1B.pdb) does not exist.
2: Mtb Targets Library Search
1.7 KB
format: html, database: ?
HTML file
3: Mtb Targets Library Search
0 bytes
An error occurred running this job:
Can't modify concatenation (.) or string in scalar assignment at /home/galaxy/galaxy-dist/tools/mytools/files/mtb_tar.pl line 14, near ""http://mpds.osdd.net/galaxy/library/browse_libraries?sort=name&f-description=All&f-name=All&operation=browse&id=7fce0
4: Mtb Targets Library Search
0 bytes
An error occurred running this job:
cannot create file at /home/galaxy/galaxy-dist/tools/mytools/files/mtb_tar.pl line 9.
5: Mtb Targets Library Search
0 bytes
An error occurred running this job:
cannot create file at /home/galaxy/galaxy-dist/tools/mytools/files/mtb_tar.pl line 8.
6: Mtb Targets Library Search
0 bytes
An error occurred running this job:
cannot create file at /home/galaxy/galaxy-dist/tools/mytools/files/mtb_tar.pl line 8.
7: Mtb Targets Library Search
empty
format: html, database: ?
Info:
<html>

<body>
<input type="button" onclick="document.location.href = \"http://mpds.osdd.net/galaxy/library/browse_libraries?sort=name&f-description=All&f-name=All&operation=browse&id=7fce0b29c22515a9\";">
</body>

</html>
8: Mtb Targets Library Search
219 bytes
format: html, database: ?
HTML file
9: Mtb Targets Library Search
244 bytes
format: html, database: ?
HTML file
10: Mtb Targets Library Search
34 bytes
format: html, database: ?
HTML file
11: Mtb Targets Library Search
21.1 KB
format: html, database: ?
HTML file
12: Mtb Targets Library Search
21.1 KB
format: html, database: ?
HTML file
13: Mtb Targets Library Search
20.9 KB
format: html, database: ?
HTML file
14: Mtb Targets Library Search
4.6 KB
format: html, database: ?
HTML file
15: Mtb Targets Library Search
4.6 KB
format: html, database: ?
HTML file
16: Mtb Targets Library Search
4.5 KB
format: html, database: ?
HTML file
17: Mtb Targets Library Search
4.5 KB
format: html, database: ?
HTML file
18: Mtb Targets Library Search
4.5 KB
format: html, database: ?
HTML file
19: Mtb Targets Library Search
empty
format: tabular, database: ?
20: Mtb Targets Library Search
1 line
format: tabular, database: ?
1
HEADER METAL BINDING PROTEIN 19-NOV-98 1B1BREMARK 4 1B1B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08REMARK 888REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)TITLE IRON DEPENDENT REGULATOREXPDTA X-RAY DIFFRACTIONREM
ARK 2 RESOLUTION. 2.60 ANGSTROMSREMARK 200 TEMPERATURE (KELVIN) : 100.00REMARK 200 PH : 7.50CRYST1 92.600 92.600 63.200 90.00 90.00 120.00 P 62 6HET ZN A 301 1HET ZN A 302
1HET SO4 A 303 5HETNAM ZN ZINC IONHETNAM SO4 SULFATE IONFORMUL 1 ZN 2(ZN 2+)FORMUL 3 SO4 O4 S 2-FORMUL 4 HOH *5(H2 0)MODEL 1ATOM 1 N MET A 1 23.062 35.996 9.685 1.00 76.67 N1+ATOM
2 CA MET A 1 23.024 35.961 8.214 1.00 83.64 CATOM 3 C MET A 1 22.500 34.582 7.768 1.00 86.01 CATOM 4 O MET A 1 21.351 34.261 8.067 1.00 84.87 OATOM 5 CB MET A 1
24.387 36.389 7.611 1.00 85.48 CATOM 6 CG MET A 1 24.243 36.982 6.204 1.00 85.73 CATOM 7 SD MET A 1 25.785 37.220 5.284 1.00 76.97 SATOM 8 CE MET A 1 25.708 35.801 4.1
55 1.00 79.50 CATOM 9 H1 MET A 1 23.734 35.321 10.020 1.00 0.00 HATOM 10 H2 MET A 1 23.320 36.919 10.001 1.00 0.00 HATOM 11 H3 MET A 1 22.146 35.760 10.040 1.00 0.00
21: Mtb Targets Library Search
1 line
format: tabular, database: ?
1
HEADER METAL BINDING PROTEIN 19-NOV-98 1B1BREMARK 4 1B1B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08REMARK 888REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)TITLE IRON DEPENDENT REGULATOREXPDTA X-RAY DIFFRACTIONREM
ARK 2 RESOLUTION. 2.60 ANGSTROMSREMARK 200 TEMPERATURE (KELVIN) : 100.00REMARK 200 PH : 7.50CRYST1 92.600 92.600 63.200 90.00 90.00 120.00 P 62 6HET ZN A 301 1HET ZN A 302
1HET SO4 A 303 5HETNAM ZN ZINC IONHETNAM SO4 SULFATE IONFORMUL 1 ZN 2(ZN 2+)FORMUL 3 SO4 O4 S 2-FORMUL 4 HOH *5(H2 0)MODEL 1ATOM 1 N MET A 1 23.062 35.996 9.685 1.00 76.67 N1+ATOM
2 CA MET A 1 23.024 35.961 8.214 1.00 83.64 CATOM 3 C MET A 1 22.500 34.582 7.768 1.00 86.01 CATOM 4 O MET A 1 21.351 34.261 8.067 1.00 84.87 OATOM 5 CB MET A 1
24.387 36.389 7.611 1.00 85.48 CATOM 6 CG MET A 1 24.243 36.982 6.204 1.00 85.73 CATOM 7 SD MET A 1 25.785 37.220 5.284 1.00 76.97 SATOM 8 CE MET A 1 25.708 35.801 4.1
55 1.00 79.50 CATOM 9 H1 MET A 1 23.734 35.321 10.020 1.00 0.00 HATOM 10 H2 MET A 1 23.320 36.919 10.001 1.00 0.00 HATOM 11 H3 MET A 1 22.146 35.760 10.040 1.00 0.00
22: Mtb Targets Library Search
1 line
format: tabular, database: ?
1
HEADER METAL BINDING PROTEIN 19-NOV-98 1B1BREMARK 4 1B1B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08REMARK 888REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)TITLE IRON DEPENDENT REGULATOREXPDTA X-RAY DIFFRACTIONREM
ARK 2 RESOLUTION. 2.60 ANGSTROMSREMARK 200 TEMPERATURE (KELVIN) : 100.00REMARK 200 PH : 7.50CRYST1 92.600 92.600 63.200 90.00 90.00 120.00 P 62 6HET ZN A 301 1HET ZN A 302
1HET SO4 A 303 5HETNAM ZN ZINC IONHETNAM SO4 SULFATE IONFORMUL 1 ZN 2(ZN 2+)FORMUL 3 SO4 O4 S 2-FORMUL 4 HOH *5(H2 0)MODEL 1ATOM 1 N MET A 1 23.062 35.996 9.685 1.00 76.67 N1+ATOM
2 CA MET A 1 23.024 35.961 8.214 1.00 83.64 CATOM 3 C MET A 1 22.500 34.582 7.768 1.00 86.01 CATOM 4 O MET A 1 21.351 34.261 8.067 1.00 84.87 OATOM 5 CB MET A 1
24.387 36.389 7.611 1.00 85.48 CATOM 6 CG MET A 1 24.243 36.982 6.204 1.00 85.73 CATOM 7 SD MET A 1 25.785 37.220 5.284 1.00 76.97 SATOM 8 CE MET A 1 25.708 35.801 4.1
55 1.00 79.50 CATOM 9 H1 MET A 1 23.734 35.321 10.020 1.00 0.00 HATOM 10 H2 MET A 1 23.320 36.919 10.001 1.00 0.00 HATOM 11 H3 MET A 1 22.146 35.760 10.040 1.00 0.00
23: Mtb Targets Library Search
2,308 lines
format: tabular, database: ?
1
HEADER METAL BINDING PROTEIN 19-NOV-98 1B1B
REMARK 4 1B1B COMPLIES WITH FORMAT V. 3.15, 01-DEC-08
REMARK 888
REMARK 888 WRITTEN BY MAESTRO (A PRODUCT OF SCHRODINGER, LLC)
TITLE IRON DEPENDENT REGULATOR
EXPDTA X-RAY DIFFRACTION
24: 12#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c12c(c1)ccc2 12#1
25: Sub-structure Search on data 24
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 90, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 93, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
26: Sub-structure Search on data 24
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 90, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 93, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
27: Sub-structure Search on data 24
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 92, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 95, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
28: Sub-structure Search on data 24
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 92, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 95, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
29: cla_12_1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c12c(c1)ccc2 12#1
30: Sub-structure Search on data 29
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 92, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 95, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
31: Sub-structure Search on data 29
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 92, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 95, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
32: Sub-structure Search on data 29
0 bytes
An error occurred running this job:
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 93, near "else if"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/files/str_search.pl line 96, near "else"
syntax error at /home/galaxy/galaxy-dist/tools/mytools/file
33: Sub-structure Search on data 29
39 bytes
format: html, database: ?
HTML file
34: Sub-structure Search on data 29
1.6 KB
format: html, database: ?
HTML file
35: 13#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
N1c2c1cccc2 13#1
36: Sub-structure Search on data 35
1.6 KB
format: html, database: ?
HTML file
37: 14#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
C1=C2C=C3C=C1C3=C2 14#1
38: Sub-structure Search on data 37
empty
format: html, database: ?
39: Sub-structure Search on data 37
empty
format: html, database: ?
40: 14#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c12c3Cc3ccc2C1 14#1
41: Sub-structure Search on data 40
1.6 KB
format: html, database: ?
HTML file
42: 15#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
C1=CC=C2C3C(C2=C1)O3 15#1
43: Sub-structure Search on data 42
empty
format: html, database: ?
44: 15#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
C1OC2=CC3=CC3=C2O1 15#1
45: Sub-structure Search on data 44
empty
format: html, database: ?
46: 15#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c1ccc2c(c1)C[C@@H]1[C@H]2O1 15#1
47: Sub-structure Search on data 46
8.2 KB
format: html, database: ?
HTML file
48: 16#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c1cc2c3c(c1)[N+]3=CCC2 16#1
49: Sub-structure Search on data 48
1.6 KB
format: html, database: ?
HTML file
50: 17#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c12c3c(c4c(c1[B]2)[B]4)[B]3 17#1
51: Sub-structure Search on data 50
1.6 KB
An error occurred running this job:
Exception in thread "Thread-123" java.lang.NullPointerException
at org.openscience.cdk.qsar.AtomValenceTool.getValence(AtomValenceTool.java:95)
at libpadeldescriptor.ExtendedTopochemicalAtomDescriptor.calculate(Unknown Source)
at libpadeldescriptor.CD
52: 17#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c12c3c(c4c(c1C2)C4)C3 17#1
53: Sub-structure Search on data 52
empty
format: html, database: ?
54: 17#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
C123C(C1)(C2)c1c3cccc1 17#1
55: Sub-structure Search on data 54
1.6 KB
format: html, database: ?
HTML file
56: 18#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
O1c2c1cc1c(c3Cc1cc3)c2 18#1
57: Sub-structure Search on data 56
1.6 KB
format: html, database: ?
HTML file
58: 19#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
O1C2C1C1Nc3c(C21)cccc3 19#1
59: Sub-structure Search on data 58
3.3 KB
format: html, database: ?
HTML file
60: 20#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c1ccc2c(c1)[C@@H]1[C@@H]3[C@H]([C@H]2O1)O3 20#1
61: Sub-structure Search on data 60
3.3 KB
format: html, database: ?
HTML file
62: 20#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
O1C2C1C1OC2c2c1cccc2 20#1
63: Sub-structure Search on data 62
3.3 KB
format: html, database: ?
HTML file
64: 20#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
N12N3C2C=CN1c1c3cccc1 20#1
65: Sub-structure Search on data 64
1.6 KB
format: html, database: ?
HTML file
66: 20#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
N12C3[C@H](CC1CC3)c1c(C2)cccc1 20#1
67: Sub-structure Search on data 66
3.3 KB
format: html, database: ?
HTML file
68: 20#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
N12N3C2(C=C(N1c1c3cccc1)C)C 20#1
69: Sub-structure Search on data 68
1.6 KB
format: html, database: ?
HTML file
70: 21#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
[nH]1ccc[c+]1 21#1
71: Sub-structure Search on data 70
0 bytes
An error occurred running this job:
[12:24:08] Can't kekulize mol

Traceback (most recent call last):
File "/home/galaxy/galaxy-dist/tools/mytools/files/run_RDkit.py", line 10, in <module>
mat_res = db.HasSubstructMatch(Chem.MolFromSmiles(que))
Boost.Python.ArgumentError: Python arg
72: 21#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
[nH]1[nH]nc1 21#1
73: Sub-structure Search on data 72
1.6 KB
format: html, database: ?
HTML file
74: 22#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
[nH]1[nH]c2c1CC2 22#1
75: Sub-structure Search on data 74
1.7 KB
format: html, database: ?
HTML file
76: 23#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n12nc2cn1 23#1
77: Sub-structure Search on data 76
1.7 KB
An error occurred running this job:
Exception in thread "Thread-123" java.lang.NullPointerException
at org.openscience.cdk.qsar.AtomValenceTool.getValence(AtomValenceTool.java:95)
at libpadeldescriptor.ExtendedTopochemicalAtomDescriptor.calculate(Unknown Source)
at libpadeldescriptor.CD
78: 23#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n1c2c(nc2)c1 23#1
79: Sub-structure Search on data 78
1.7 KB
An error occurred running this job:
Exception in thread "Thread-123" java.lang.NullPointerException
at org.openscience.cdk.qsar.AtomValenceTool.getValence(AtomValenceTool.java:95)
at libpadeldescriptor.ExtendedTopochemicalAtomDescriptor.calculate(Unknown Source)
at libpadeldescriptor.CD
80: 23#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n1c2c1cnc2 23#1
81: Sub-structure Search on data 80
1.7 KB
format: html, database: ?
HTML file
82: 24#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
[nH]1ncc2c1c1c(c1)c2 24#1
83: Sub-structure Search on data 82
1.6 KB
format: html, database: ?
HTML file
84: 25#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n1c2c3c(nc12)cccc3 25#1
85: Sub-structure Search on data 84
1.6 KB
format: html, database: ?
HTML file
86: 26#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
c1cc2n3c1ccc3=CC2 26#1
87: Sub-structure Search on data 86
1.6 KB
format: html, database: ?
HTML file
88: 27#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n1c2C3C4C(C4c2ccc1)C3 27#1
89: Sub-structure Search on data 88
1.6 KB
format: html, database: ?
HTML file
90: 28#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n12nnc3c2C1c1c3cccc1 28#1
91: Sub-structure Search on data 90
1.6 KB
format: html, database: ?
HTML file
92: 29#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
o1c2c3c(c1cc2)c1oc3cc1 29#1
93: Sub-structure Search on data 92
1.6 KB
format: html, database: ?
HTML file
94: 29#1.smi
1 line
format: txt, database: ?
Info:
uploaded txt file
n12c3=c([nH]3)c1cc1c2cccc1 29#1
95: Sub-structure Search on data 94
1.6 KB
format: html, database: ?
HTML file
96: Database Id Search
1.7 KB
format: html, database: ?
HTML file
97: Database Id Search
1.7 KB
format: html, database: ?
HTML file
98: Database Id Search
1.7 KB
format: html, database: ?
HTML file
99: Database Id Search
1.7 KB
format: html, database: ?
HTML file
100: Database Id Search
1.8 KB
format: html, database: ?
HTML file
101: Sub-structure Search on data 94
1.7 KB
format: html, database: ?
HTML file
102: Sub-structure Search on data 68
1.7 KB
format: html, database: ?
HTML file
103: Sub-structure Search on data 35
1.7 KB
format: html, database: ?
HTML file
104: Database Id Search
1.7 KB
format: html, database: ?
HTML file
105: Fingerprint Based Search
0 bytes
An error occurred running this job:
DBD::mysql::st execute failed: You have an error in your SQL syntax; check the manual that corresponds to your MySQL server version for the right syntax to use near '' at line 1 at /home/galaxy/galaxy-dist/tools/mytools/files/fpsearch.pl line 46.
SQL Err
106: Fingerprint Based Search
0 bytes
An error occurred running this job:
DBD::mysql::st execute failed: You have an error in your SQL syntax; check the manual that corresponds to your MySQL server version for the right syntax to use near '' at line 1 at /home/galaxy/galaxy-dist/tools/mytools/files/fpsearch.pl line 46.
SQL Err
107: Search Result
327 lines, 30 comments
format: tabular, database: ?
123456789
108: Fingerprint Based Search
106 bytes
format: html, database: ?
HTML file
109: Fingerprint Based Search
99 bytes
format: html, database: ?
HTML file
110: Fingerprint Based Search
99 bytes
format: html, database: ?
HTML file
111: Fingerprint Based Search
95 bytes
format: html, database: ?
HTML file
112: Fingerprint Based Search
85.5 KB
format: html, database: ?
HTML file
113: Fingerprint Based Search
33.5 KB
format: html, database: ?
HTML file
114: Database Id Search
1.7 KB
format: html, database: ?
HTML file