Created
June 21, 2012 21:47
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{ | |
"Chemical JSON": 0, | |
"name": ""2-thiouridine"", | |
"formula": "C 9 N 2 O 5 S 1", | |
"inchi": "InChI=1S/C9H12N2O5S/c12-3-4-6(14)7(15)8(16-4)11-2-1-5(13)10-9(11)17/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,17)", | |
"atoms": { | |
"elements": [6, 7, 8, 6, 6, 6, 6, 6, 8, 7, 16, 6, 8, 6, 6, 8, 8], | |
"coords": { | |
"3d": [ | |
12.0825, 1.1289, 0, | |
12.0825, 1.9539, 0, | |
11.4151, 0.6439, 0, | |
12.75, 0.6439, 0, | |
12.797, 2.3664, 0, | |
11.3681, 2.3664, 0, | |
11.67, -0.1407, 0, | |
12.495, -0.1407, 0, | |
13.5346, 0.8989, 0, | |
12.797, 3.1914, 0, | |
13.5115, 1.9539, 0, | |
11.3681, 3.1914, 0, | |
12.98, -0.8081, 0, | |
12.0825, 3.6039, 0, | |
11.1851, -0.8081, 0, | |
11.5207, -1.5618, 0, | |
12.0825, 4.4289, 0 | |
] | |
} | |
}, | |
"bonds": { | |
"connections": [ | |
0, 1, | |
0, 2, | |
0, 3, | |
1, 4, | |
1, 5, | |
2, 6, | |
3, 7, | |
3, 8, | |
4, 9, | |
4, 10, | |
5, 11, | |
6, 14, | |
7, 12, | |
9, 13, | |
13, 16, | |
6, 7, | |
11, 13, | |
14, 15 | |
], | |
"order": [1, 1, 1, 1, 1, 1, 1, 1, 1, 2, 2, 1, 1, 1, 2, 1, 1, 1] | |
} | |
} | |
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Traceback (most recent call last): | |
File "writerFail.py", line 9, in <module> | |
json.loads(f.writeString()) | |
File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/json/__init__.py", line 326, in loads | |
return _default_decoder.decode(s) | |
File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/json/decoder.py", line 360, in decode | |
obj, end = self.raw_decode(s, idx=_w(s, 0).end()) | |
File "/System/Library/Frameworks/Python.framework/Versions/2.7/lib/python2.7/json/decoder.py", line 376, in raw_decode | |
obj, end = self.scan_once(s, idx) | |
ValueError: Expecting , delimiter: line 3 column 13 (char 36) |
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import urllib2 | |
import chemkit | |
f = chemkit.MoleculeFile() | |
f.setFormat('sdf') | |
f.readString(urllib2.urlopen('http://www.ebi.ac.uk/chebi/saveStructure.do?defaultImage=true&chebiId=60731&imageId=0').read()) | |
f.setFormat('cjson') | |
import json | |
json.loads(f.writeString()) |
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