smi

smiles

OpenSMILES compatible parser and serializer

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5yrs ago

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MIT

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smiles

OpenSMILES compatible parser and serializer

Usage

// load module
var smiles = require('smiles')

// parse a SMILES string, returns an array of SMILES tokens [{type: '...', value: '...'}, ...]
var tokens = smiles.parse('IC(C=C1OC)=C(OC)C=C1CC(C)N')

// serializes an array of SMILES tokens into a SMILES string
var smilesString = smiles.serialize(tokens)

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