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   MInChI
The name MInChI now refers to the Mixture InChI

This Java code generates MInChI from InChI and vice versa. It may be used under the terms of the Artistic License.

import java.io.*;

/**
 *  This class turns an InChI string into a MInChI string, and vice versa
 *  
 *  
 *@author     Jonathan M Goodman, Department of Chemistry, University of Cambridge, UK. jmg11@cam.ac.uk
 *@created    2006
 */
class MInChI {

	/**
	 *  This class turns an InChI string into a MInChI string, and vice-versa
	 *
	 */

	public static void main(String[] args) {
		String output = "";
		String outputmain = " ";
		String encode = "shclrmpqda";
		String decode = "/-,();+?.*";
		boolean inchi2minchi = true;
		boolean header = true;
		boolean firstheader = true;
		int i = 0;
		int j = 0;
		int k = -1;

		System.out.println("(c) J M Goodman, 2006");
		System.out.println("Cambridge University");
		System.out.println("");

		if (args[0].toLowerCase().indexOf("minchi") >= 0) {
			inchi2minchi = false;
		}
		if (inchi2minchi) {
			// converting inchi to minchi
			output = "MInChI";
			i = args[0].length();
			for (j = 5; j < i; j++) {
				if (args[0].charAt(j) == '=') {
					output += "xe";
				} else if (header) {
					if (args[0].charAt(j) == '.') {
						output += " ";
					} else if (args[0].charAt(j) == '/') {
						if (firstheader) {
							firstheader = false;
							output += " ";
						} else {
							header = false;
						}
					} else {
						output += args[0].charAt(j);
					}
				} else {
					k++;
					if ((k / 12) * 12 == k) {
						k = 0;
						output += " ";
					}
					if (decode.indexOf(args[0].charAt(j)) >= 0) {
						output += "x";
						k++;
						if ((k / 12) * 12 == k) {
							k = 0;
							output += " ";
						}
						output += encode.charAt(decode.indexOf(args[0].charAt(j)));
					} else {
						output += args[0].charAt(j);
					}

				}

			}
		} else {
			// converting minchi to inchi
			output = "InChI=" + args[0].substring(8) + "/";
			i = args.length;
			for (j = 1; j < i; j++) {
				if (header) {
					output += args[j];
					if (args.length > j + 1) {
						if (args[j + 1].indexOf("x") >= 0) {
							output += "/";
							header = false;
						} else {
							output += ".";
						}
					}
				} else {
					outputmain += args[j];
					outputmain = outputmain.trim();
				}
			}
			j = 0;
			while (j < outputmain.length()) {
				if (outputmain.charAt(j) == 'x') {
					j++;
					output += decode.charAt(encode.indexOf(outputmain.charAt(j)));
				} else {
					output += outputmain.charAt(j);
				}
				j++;

			}
		}
		System.out.println(output);

	}
}





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