smiles-drawer/app.js

A SMILES drawer and parser. Generate molecular structure depictions in pure JavaScript.

//@ts-check
const Drawer = require('./src/Drawer')
const Parser = require('./src/Parser')


// Detect SSR (server side rendering)
var canUseDOM = !!(
  (typeof window !== 'undefined' &&
  window.document && window.document.createElement)
);

/**
 * The SmilesDrawer namespace.
 * @typicalname SmilesDrawer
 */
var SmilesDrawer = {
  Version: '1.0.0'
};

SmilesDrawer.Drawer = Drawer;
SmilesDrawer.Parser = Parser;

/**
* Cleans a SMILES string (removes non-valid characters)
*
* @static
* @param {String} smiles A SMILES string.
* @returns {String} The clean SMILES string.
*/
SmilesDrawer.clean = function(smiles) {
  return smiles.replace(/[^A-Za-z0-9@\.\+\-\?!\(\)\[\]\{\}/\\=#\$:\*]/g,'');
}

/**
* Applies the smiles drawer draw function to each canvas element that has a smiles string in the data-smiles attribute.
*
* @static
* @param {Object} options SmilesDrawer options.
* @param {String} [selector='canvas[data-smiles]'] Selectors for the draw areas (canvas elements).
* @param {String} [themeName='light'] The theme to apply.
* @param {Function} [onError='null'] A callback function providing an error object.
*/
SmilesDrawer.apply = function(options, selector='canvas[data-smiles]', themeName='light', onError=null) {
  let smilesDrawer = new Drawer(options);
  let elements = document.querySelectorAll(selector);

  for (var i = 0; i < elements.length; i++) {
      let element = elements[i];

      SmilesDrawer.parse(element.getAttribute('data-smiles'), function(tree) {
          smilesDrawer.draw(tree, element, themeName, false);
      }, function(err) {
        if (onError) {
          onError(err);
        }
      });
  }
}

/**
* Parses the entered smiles string.
* 
* @static
* @param {String} smiles A SMILES string.
* @param {Function} successCallback A callback that is called on success with the parse tree.
* @param {Function} errorCallback A callback that is called with the error object on error.
*/
SmilesDrawer.parse = function(smiles, successCallback, errorCallback) {
  try {
      if (successCallback) {
          successCallback(Parser.parse(smiles));
      }
  } catch (err) {
      if (errorCallback) {
          errorCallback(err);
      }
  }
}

if (canUseDOM) {
  window.SmilesDrawer = SmilesDrawer;
}

// There be dragons (polyfills)

if (!Array.prototype.fill) {
Object.defineProperty(Array.prototype, 'fill', {
  value: function(value) {

    // Steps 1-2.
    if (this == null) {
      throw new TypeError('this is null or not defined');
    }

    var O = Object(this);

    // Steps 3-5.
    var len = O.length >>> 0;

    // Steps 6-7.
    var start = arguments[1];
    var relativeStart = start >> 0;

    // Step 8.
    var k = relativeStart < 0 ?
      Math.max(len + relativeStart, 0) :
      Math.min(relativeStart, len);

    // Steps 9-10.
    var end = arguments[2];
    var relativeEnd = end === undefined ?
      len : end >> 0;

    // Step 11.
    var final = relativeEnd < 0 ?
      Math.max(len + relativeEnd, 0) :
      Math.min(relativeEnd, len);

    // Step 12.
    while (k < final) {
      O[k] = value;
      k++;
    }

    // Step 13.
    return O;
  }
});
}

module.exports = SmilesDrawer;