Created
June 13, 2012 19:49
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{ | |
"Chemical JSON": 0, | |
"name": "ethane", | |
"inchi": "1/C2H6/c1-2/h1-2H3", | |
"formula": { | |
"concise": "C 2 H 6" | |
}, | |
"atoms": { | |
"elements": { | |
"number": [ 1, 6, 1, 1, 6, 1, 1, 1 ] | |
}, | |
"coords": { | |
"3d": [ 1.185080, -0.003838, 0.987524, | |
0.751621, -0.022441, -0.020839, | |
1.166929, 0.833015, -0.569312, | |
1.115519, -0.932892, -0.514525, | |
-0.751587, 0.022496, 0.020891, | |
-1.166882, -0.833372, 0.568699, | |
-1.115691, 0.932608, 0.515082, | |
-1.184988, 0.004424, -0.987522 ] | |
} | |
}, | |
"bonds": { | |
"connections": { | |
"index": [ 0, 1, | |
1, 2, | |
1, 3, | |
1, 4, | |
4, 5, | |
4, 6, | |
4, 7 ] | |
}, | |
"order": [ 1, 1, 1, 1, 1, 1, 1 ] | |
}, | |
"properties": { | |
"molecular weight": 30.0690, | |
"melting point": -172, | |
"boiling point": -88 | |
} | |
} |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
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import chemkit | |
f = chemkit.MoleculeFile() | |
f.setFormat("cjson") | |
f.readString(open("ethane.json").read()) |
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