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missducksong

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·Ö×Ó                                          SMILES formula
2-Methylpropyl tetradecanoate         CCCCCCCCCCCCCC(=O)OCC(C)C
2-Methylpropyl dodecanoate            CCCCCCCCCCCC(=O)OCC(C)C
2-Methylpropyl decanoate              CCCCCCCCCC(=O)OCC(C)C
3-Methylbutyl tetradecanoate           CCCCCCCCCCCCCC(=O)OCCC(C)C
3-Methylbutyl dodecanoate              CCCCCCCCCCCC(=O)OCCC(C)C
3-Methylbutyl decanoate                 CCCCCCCCCC(=O)OCCC(C)C
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smutao

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missducksong: ½ð±Ò+5, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸, ǰ±²»Ø´ðµÄºÜµ½Î»£¬»¹Íûǰ±²°Ñopen babelµÄ¾ßÌåʵÏÖ²½Öè½ØÍ¼¸øÎÒ¿´ÄØ£¬Ð»Ð»À² 2014-03-28 19:58:37
ÔÂÖ»À¶: ½ð±Ò+1, ¸Ðлָµ¼£¡ 2014-03-28 20:58:35
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2Â¥2014-03-28 18:17:10
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missducksong

Í­³æ (СÓÐÃûÆø)

ÒýÓûØÌû:
2Â¥: Originally posted by smutao at 2014-03-28 18:17:10
ÊÇÒ»¸öÒÔsmiΪºó׺µÄÎı¾Îļþ
babel -i mol2 input.mol2 -o smi output.smi

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3Â¥2014-03-28 19:36:23
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smutao

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4Â¥2014-03-28 20:53:10
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missducksong

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ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-03-29 08:36:40
ÒýÓûØÌû:
4Â¥: Originally posted by smutao at 2014-03-28 20:53:10
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