public void IndigoInchiTest()
{
var indigo = new Indigo();
var indigoInchi = new IndigoInchi(indigo);
var m = indigo.loadMolecule("C");
Assert.AreEqual("InChI=1S/CH4/h1H4", indigoInchi.getInchi(m));
}
public void IndigoRendererTest()
{
var indigo = new Indigo();
var indigoRenderer = new IndigoRenderer(indigo);
indigo.setOption("render-output-format", "png");
var m = indigo.loadMolecule("C");
Assert.IsTrue(indigoRenderer.renderToBuffer(m).Length > 0);
}
public void TestIndigoGetOneBitsList()
{
var indigo = new Indigo();
var indigoObject = indigo.loadMolecule("C1=CC=CC=C1");
Assert.AreEqual(
"1698 1719 1749 1806 1909 1914 1971 2056",
indigoObject.fingerprint().oneBitsList(),
"same one bits as in string 1698 1719 1749 1806 1909 1914 1971 205");
}
public void TestIndigoSmiles()
{
var indigo = new Indigo();
Console.WriteLine(indigo.getSID());
var molecule = indigo.loadMolecule("c1ccccc1");
Console.WriteLine(molecule.self);
Assert.AreEqual(molecule.smiles(), "c1ccccc1");
indigo.Dispose();
}
public void TestIndigoMultipleInstances()
{
var indigo1 = new Indigo();
var indigo2 = new Indigo();
Console.WriteLine(indigo1.getSID());
Console.WriteLine(indigo2.getSID());
Assert.AreNotEqual(indigo1.getSID(), indigo2.getSID());
var molecule1 = indigo1.loadMolecule("c1ccccc1");
var molecule2 = indigo2.loadMolecule("c1ccccc1");
Console.WriteLine(molecule1.self);
Console.WriteLine(molecule2.self);
Assert.AreEqual(molecule1.smiles(), molecule2.canonicalSmiles());
indigo2.Dispose();
indigo1.Dispose();
}
public void TestLoadKetcher()
{
var molfile = @"
Ketcher 08191612012D 1 1.00000 0.00000 0
36 35 0 0 0 999 V2000
7.8000 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6660 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5321 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3981 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2641 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1301 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9962 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8622 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7282 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5942 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4603 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3264 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1924 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0584 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9245 -8.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7905 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6660 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5321 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3981 -8.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2641 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9962 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8622 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7282 -9.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5942 -6.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3264 -9.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1924 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0584 -9.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4976 -9.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4635 -8.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1706 -9.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9245 -7.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7223 -8.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2388 -10.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2905 -7.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6301 -6.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9603 -7.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0
2 3 1 0 0 0
3 4 1 0 0 0
4 5 1 0 0 0
5 6 1 0 0 0
6 7 1 0 0 0
7 8 1 0 0 0
8 9 1 0 0 0
9 10 1 0 0 0
10 11 1 0 0 0
11 12 1 0 0 0
12 13 1 0 0 0
13 14 1 0 0 0
14 15 1 0 0 0
15 16 1 0 0 0
2 17 1 1 0 0
3 18 1 1 0 0
4 19 1 1 0 0
5 20 1 1 0 0
7 21 1 1 0 0
8 22 1 1 0 0
9 23 1 1 0 0
10 24 1 1 0 0
12 25 1 1 0 0
13 26 1 1 0 0
14 27 1 1 0 0
16 28 1 0 0 0
28 29 1 0 0 0
29 30 1 0 0 0
15 31 1 1 0 0
29 32 1 1 0 0
28 33 1 1 0 0
16 34 1 1 0 0
6 35 1 1 0 0
11 36 1 1 0 0
M END
";
var indigo = new Indigo();
indigo.setOption("molfile-saving-skip-date", true);
indigo.setOption("molfile-saving-add-stereo-desc", true);
var m = indigo.loadMolecule(molfile);
System.Console.WriteLine(m.molfile());
}
