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smiles

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OpenSMILES compatible parser and serializer

103 lines (102 loc) 1.56 kB
{ "label": "Charge", "smiles": "[C-][C-2][C-15][C+][C+2][C+15]", "tokens": [ { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": -1 }, { "type": "BracketAtom", "value": "end" }, { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": -2 }, { "type": "BracketAtom", "value": "end" }, { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": -15 }, { "type": "BracketAtom", "value": "end" }, { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": 1 }, { "type": "BracketAtom", "value": "end" }, { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": 2 }, { "type": "BracketAtom", "value": "end" }, { "type": "BracketAtom", "value": "begin" }, { "type": "ElementSymbol", "value": "C" }, { "type": "Charge", "value": 15 }, { "type": "BracketAtom", "value": "end" } ] }