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iupac smiles+ ][ create molecule from IUPAC name
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| sudo apt-get install ruby-full | |
| git clone https://github.com/nicolejung/IUPAC.git | |
| cd IUPAC | |
| cd test | |
| ruby test.rb | |
| --------------done-------------- | |
| Analysed: "7-ethyl-2,6-dimethylnonane" | |
| iupac: "7-ethyl-2,6-dimethylnonane" | |
| ruby: [[:C], [:C, [[:C]]], [:C], [:C], [:C], [:C, [[:C]]], [:C], [:C], [:C]] | |
| smiles: "CC((C))CCCC((C))CCC" | |
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