version identification and inchi-to-structure for JavaScript

[BobHanson]

This pull request shares the inchi-web.c code modified for openchemlib (OCL-SwingJS), Jmol-SwingJS, JME-SwingJS (which is incorporated into Jmol-SwingJS), and CDK-SwingJS.

It adds two significant features to INCHI-WEB-DEMO:

1. a "version" JSON key to go along with message, log, return_code for all methods, that reports the full APP_DESCRIPTION of inchi c, such as:

   InChI version 1, Software 1.07.2 (inchi-1 executable)

as demonstrated at SimpleDemo/index1.html

2. a new method, model_from_inchi, that returns a JSON string for the "model" key that contains all the necessary information required to regenerate a 2D or 3D structure with stereochemistry from an InChI.

as demonstrated at at SimpleDemo/index1.html and SimpleDemo/index.html

Item 1 is going to be particularly useful as inchi-web-WASM becomes more widely available, and we start seeing different implementations with a range of InChI versions out there. The savvy user wants to know what version of InChI is being accessed.

Item 2 is particularly useful when inchi-web.wasm is coupled with larger packages, complementing the feature of Java JNA-InChI in JavaScript. For example, at CDK-SwingJSTest_core we see a simple case starting with

    String inchi = "InChI=1S/C41H45NO21/c43-13-27-32(51)34(53)37(56)40(61-27)59-25-11-19(45)10-21-20(25)12-26(30(42-21)17-4-7-22(46)23(47)9-17)60-41-38(63-39-36(55)31(50)24(48)14-58-39)35(54)33(52)28(62-41)15-57-29(49)8-3-16-1-5-18(44)6-2-16/h1-12,24,27-28,31-41,43-48,50-56H,13-15H2"
            + "/b8-3+/t24-,27-,28-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41-/m1/s1";

CDK-SwingJS/JavaScript delivers the SMILES:

 C=1C=C(C=CC1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](OC=3C=C4C(C=C(C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)=NC3C=6C=CC(=C(C6)O)O)O2)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O

using this sequence (written in Java, but executed in JavaScript in a browser):

InChI to model to molecule

        IAtomContainer mol = AtomContainerManipulator.suppressHydrogens(
             InChIGeneratorFactory.getInstance()
                       .getInChIToStructure(inchi, getBuilder(), "")
                       .getAtomContainer()
        );
        new StructureDiagramGenerator().generateCoordinates(mol);

molecule to SMILES

        String smi = new SmilesGenerator(SmiFlavor.Isomeric).create(mol);
        System.out.println(smi);

In addition, the following bits of code generated PNG and SVG images in JavaScript:

        Font f = new Font("SansSerif", Font.BOLD, 20);
        DepictionGenerator dg = new DepictionGenerator(f).withSize(600,600);
        BufferedImage image = dg.depict(mol).toImg();
        FileOutputStream bos = new FileOutputStream("c:/temp/testcdk.png");
        ImageIO.write(image, "PNG", bos);
        bos.close();

        bos = new FileOutputStream("c:/temp/testcdk.svg");
        String svg = dg.depict(mol).toSvgStr();
        bos.write(svg.getBytes());
        bos.close();

(PNG)

(SVG)