public void TestAnonFingerprints()
{
var expected = new BitArray[]
{
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
ParseBitSet("{148, 206, 392, 542, 637, 742, 752, 830}"),
};
var filename = "NCDK.Data.MDL.fingerprints_from_modelbuilder3d.sdf";
var ins = this.GetType().Assembly.GetManifestResourceStream(filename);
var data = TemplateExtractor.MakeFingerprintsFromSdf(true, true,
new Dictionary <string, int>(), new StreamReader(ins), 10);
var obj = new QueryChemObject();
var dummy = obj.Builder;
for (int i = 0; i < data.Count; i++)
{
IBitFingerprint bs = data[i];
Assert.IsTrue(Compares.AreEqual(expected[i], bs.AsBitSet()));
}
}
public void TestFingerprints()
{
var expected = new BitArray[]
{
ParseBitSet("{3, 5, 8, 18, 29, 33, 39, 65, 71, 90, 105, 125, 140, 170, 182, 192, 199, 203, 209, 213, 226, 271, 272, 287, 301, 304, 319, 368, 386, 423, 433, 540, 590, 605, 618, 620, 629, 641, 649, 672, 681, 690, 694, 696, 697, 716, 726, 745, 748, 751, 760, 765, 775, 777, 780, 792, 799, 805, 810, 825, 829, 836, 844, 850, 876, 880, 882, 888, 899, 914, 924, 929, 932, 935, 967, 971, 1004, 1013, 1015, 1023}"),
ParseBitSet("{3, 8, 18, 29, 33, 65, 90, 101, 109, 117, 125, 127, 140, 170, 190, 192, 209, 213, 218, 226, 271, 272, 286, 287, 301, 304, 319, 386, 423, 433, 566, 590, 605, 618, 629, 641, 646, 649, 672, 690, 694, 696, 716, 726, 745, 748, 765, 775, 777, 780, 783, 792, 805, 810, 825, 829, 836, 844, 850, 876, 882, 899, 914, 924, 932, 934, 956, 967, 971, 994, 1004, 1013, 1015, 1023}"),
ParseBitSet("{3, 18, 26, 32, 33, 43, 140, 155, 188, 189, 226, 238, 262, 267, 287, 315, 319, 326, 375, 450, 577, 629, 644, 690, 719, 732, 745, 746, 751, 775, 847, 850, 881, 959, 971, 995, 1015, 1019}"),
ParseBitSet("{3, 18, 33, 192, 319, 745, 780, 882}"),
ParseBitSet("{3, 13, 18, 22, 26, 29, 33, 43, 71, 85, 90, 101, 103, 109, 117, 118, 125, 127, 140, 145, 153, 155, 182, 188, 189, 190, 199, 218, 225, 226, 238, 269, 272, 286, 287, 301, 304, 315, 319, 326, 370, 375, 386, 408, 423, 433, 450, 493, 502, 556, 566, 577, 590, 598, 605, 617, 618, 629, 644, 649, 672, 679, 690, 691, 694, 696, 716, 719, 727, 732, 745, 748, 751, 760, 762, 765, 775, 777, 783, 805, 806, 810, 821, 829, 844, 847, 850, 876, 888, 899, 914, 923, 924, 926, 927, 929, 934, 956, 959, 966, 971, 990, 995, 1006, 1013, 1015, 1019}"),
ParseBitSet("{3, 18, 29, 33, 53, 65, 90, 105, 125, 192, 203, 269, 271, 272, 293, 301, 319, 345, 364, 376, 386, 433, 540, 569, 590, 605, 618, 641, 649, 672, 675, 681, 696, 745, 748, 765, 780, 790, 798, 799, 801, 805, 825, 829, 836, 837, 844, 853, 876, 882, 891, 899, 914, 924, 932, 967, 996, 1004, 1013}"),
ParseBitSet("{3, 18, 33, 192, 319, 745, 780, 882}"),
ParseBitSet("{3, 18, 33, 192, 319, 745, 780, 882}"),
ParseBitSet("{3, 18, 26, 32, 33, 43, 140, 155, 188, 189, 226, 238, 262, 267, 287, 315, 319, 326, 375, 450, 577, 629, 644, 690, 719, 732, 745, 746, 751, 775, 847, 850, 881, 959, 971, 995, 1015, 1019}"),
ParseBitSet("{3, 18, 29, 33, 90, 105, 125, 272, 280, 301, 433, 521, 590, 618, 651, 672, 696, 698, 745, 760, 829, 844, 876, 890, 899, 924, 1013}"),
};
var filename = "NCDK.Data.MDL.fingerprints_from_modelbuilder3d.sdf";
var ins = ResourceLoader.GetAsStream(filename);
var data = TemplateExtractor.MakeFingerprintsFromSdf(true, false, new Dictionary <string, int>(), new StreamReader(ins), 10);
var obj = new QueryChemObject();
var dummy = obj.Builder;
for (int i = 0; i < data.Count; i++)
{
var bs = data[i];
Assert.IsTrue(Compares.AreEqual(expected[i], bs.AsBitSet()));
}
}
