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Alejandro Bolanos A.","email":"jose.bolanos@correounivalle.edu.co","url":"https://github.com/jobo322"},"license":"MIT","homepage":"https://github.com/cheminfo/nmredata#readme","keywords":[],"repository":{"type":"git","url":"git+https://github.com/cheminfo/nmredata.git"},"description":"NMReDATA parser","maintainers":[{"name":"targos","email":"npm@secmail.targos.dev"},{"name":"lpatiny","email":"luc@patiny.com"},{"name":"cheminfo-bot","email":"bot+npm-cheminfo@zakodium.com"},{"name":"stropitek","email":"kostro.d@gmail.com"}],"readme":"# nmredata parser\n\n<p align=\"center\">\n  A tool for reading and generate nmrRecord.\n</p>\n<p align=\"center\">\n  <img alt=\"NMReDATA\" src=\"images/nmredataParser.png\">\n</p>\n\nThis package is based on the format published of [NMReData initiative](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6226248/).\nFor further information about the format you can also check [nmredata.org](www.nmredata.org)\n\n## Installation\n\n`$ npm install nmredata`\n\nFor tests, also install\n\n`$npm i nmredata-data-test`\n\n## Usage\n\n```js\nimport { nmredata } from 'nmredata-data-test';\nimport { readNmrRecord, NmrRecord } from 'nmredata';\n\nreadNmrRecord(nmredata['menthol_1D_1H_assigned_J.zip'], {\n  zipOptions: { base64: true },\n}).then(async (nmrRecord) => {\n  /**\n   *  nmrRecord has all sdf files and source of spectra data inside of the instance nmrRecord.\n   */\n  let nbSDFFiles = nmrRecord.nbSamples;\n  let sdfList = nmrRecord.getSDFList(); // it's return [\"wild_JCH_coupling\",\"only_one_HH_coupling_in_Jtag\",\"compound1.nmredata\",\"compound1_with_jcamp.nmredata\",\"with_char_10\",\"compound1_special_labels.nmredata copy\"]\n  /**\n   * if several sdf file exists\n   *  the first readed is set as activeElement, it means that you don't need\n   *  to pass a filename for each operation on the same SDF file.\n   *  It's possible to get or set (filename or index) an activeElement.\n   */\n  let activeElement = nmrRecord.getActiveElement(); //should return 'wild_JCH_coupling'\n  nmrRecord.setActiveElement('only_one_HH_coupling_in_Jtag');\n\n  /**\n   * You can get the text of all tags of a specific sdf file (filename or index) with\n   * getNMReDataTags, it returns an object where each tag is a property\n   * with their value in text\n   **/\n  let allTags = nmrRecord.getNMReDataTags(); //return the tags of 'only_one_HH_coupling_in_Jtag'\n  // you can get a specific tag\n  let solvent = allTags['SOLVENT'];\n  // To get one list with the current's tags\n  let tagsList = Object.keys(allTags);\n  /**\n   *  It's possible to get nmredata of a specific sdf file (filename or index)\n   *  as an object where each tag is a property containing an object with\n   *  properties 'headComment' and 'data', the content of 'data' depend of tag's nature\n   *  (e.g. the ASSIGNMENT tag has an array of objects with properties 'comment' and 'value')\n   **/\n  let nmredata = nmrRecord.getNMReData();\n  //console.log(nmredata)\n\n  /**\n   * you can format the content of a sdf file (nmredata) and the source of spectra data (zip, jcamp) in a JSON.\n   */\n  var json = await nmrRecord.toJSON();\n  /**\n   * console.log(json)\n   * {\n   *   molecules: [{ molfile }],\n   *   spectra: [\n   *     {\n   *       //1d spectrum\n   *       source: {\n   *         zip,\n   *         jcamp,\n   *       },\n   *       signals: [\n   *         {\n   *           delta,\n   *           diaID,\n   *           multiplicity,\n   *         },\n   *       ],\n   *     },\n   *     {\n   *       //2d spectrum\n   *       source,\n   *       signals: [\n   *         {\n   *           x: {\n   *             delta,\n   *             diaID,\n   *           },\n   *           y: {\n   *             delta,\n   *             diaID,\n   *           },\n   *         },\n   *       ],\n   *     },\n   *   ],\n   * };\n   **/\n});\n```\n\n## License\n\n[MIT](./LICENSE)\n","readmeFilename":"README.md"}