smiles-drawer/src/Reaction.js

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

// @ts-check
import Parser from './Parser';

export default class Reaction {
    /**
     * The constructor for the class Reaction.
     *
     * @param {string} reactionSmiles A reaction SMILES.
     */
    constructor(reactionSmiles) {
        this.reactantsSmiles = [];
        this.reagentsSmiles  = [];
        this.productsSmiles  = [];

        this.reactantsWeights = [];
        this.reagentsWeights  = [];
        this.productsWeights  = [];

        this.reactants = [];
        this.reagents  = [];
        this.products  = [];

        let parts = reactionSmiles.split('>');

        if (parts.length !== 3) {
            throw new Error('Invalid reaction SMILES: Expected exactly two ">" symbols.');
        }

        if (parts[0] !== '') {
            this.reactantsSmiles = parts[0].split('.');
        }

        if (parts[1] !== '') {
            this.reagentsSmiles = parts[1].split('.');
        }

        if (parts[2] !== '') {
            this.productsSmiles = parts[2].split('.');
        }

        for (let i = 0; i < this.reactantsSmiles.length; i++) {
            this.reactants.push(Parser.parse(this.reactantsSmiles[i]));
        }

        for (let i = 0; i < this.reagentsSmiles.length; i++) {
            this.reagents.push(Parser.parse(this.reagentsSmiles[i]));
        }

        for (let i = 0; i < this.productsSmiles.length; i++) {
            this.products.push(Parser.parse(this.productsSmiles[i]));
        }
    }
}