public void TestDecode()
{
BitArray bitSet = PubchemFingerprinter
.Decode("AAADcYBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==");
int[] setBits = new int[] { 0, 9, 10, 178, 179, 255, 283, 284, 332, 344, 355, 370, 371, 384, 416, 434, 441, 446,
470, 490, 516, 520, 524, 552, 556, 564, 570, 578, 582, 584, 595, 599, 603, 608, 618, 634, 640, 660,
664, 668, 677, 678, 679 };
foreach (var set in setBits)
{
Assert.IsTrue(bitSet[set], "bit " + set + " was not set");
}
}
public void TestBenzene()
{
var mol = parser.ParseSmiles("c1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(mol);
Aromaticity.CDKLegacy.Apply(mol);
IFingerprinter printer = new PubchemFingerprinter();
BitArray fp = printer.GetBitFingerprint(mol).AsBitSet();
BitArray ref_ = PubchemFingerprinter
.Decode("AAADcYBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAACACAEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==");
Assert.IsTrue(BitArrays.Equals(ref_, fp));
}
public void TestCID25181289()
{
var mol = parser.ParseSmiles("C=C(C1=CC=C(C=C1)O)NNC2=C(C(=NC(=C2Cl)Cl)C(=O)O)Cl");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(mol);
Aromaticity.CDKLegacy.Apply(mol);
IFingerprinter printer = new PubchemFingerprinter();
BitArray fp = printer.GetBitFingerprint(mol).AsBitSet();
BitArray ref_ = PubchemFingerprinter
.Decode("AAADccBzMAAGAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgIYCAAADA6BniAwzpJqEgCoAyTyTASChCAnJiIYumGmTtgKJnLD1/PEdQhkwBHY3Qe82AAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==");
Assert.IsTrue(BitArrays.Equals(ref_, fp));
}
public void TestCID5934166()
{
var mol = parser.ParseSmiles("C1=CC=C(C=C1)C[N+]2=C(C=C(C=C2C=CC3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=C5");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(mol);
Aromaticity.CDKLegacy.Apply(mol);
IFingerprinter printer = new PubchemFingerprinter();
BitArray fp = printer.GetBitFingerprint(mol).AsBitSet();
BitArray ref_ = PubchemFingerprinter
.Decode("AAADceB+AAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAAAB1AAAHAAAAAAADAjBHgQwgJMMEACgAyRiRACCgCAhAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==");
Assert.IsTrue(BitArrays.Equals(ref_, fp));
}
public void TestCID2518130()
{
var mol = parser.ParseSmiles("COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)S)O)O)O)O");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol);
var adder = CDK.HydrogenAdder;
adder.AddImplicitHydrogens(mol);
AtomContainerManipulator.ConvertImplicitToExplicitHydrogens(mol);
Aromaticity.CDKLegacy.Apply(mol);
IFingerprinter printer = new PubchemFingerprinter();
BitArray fp = printer.GetBitFingerprint(mol).AsBitSet();
BitArray ref_ = PubchemFingerprinter
.Decode("AAADceBwPABAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAGgQACAAACBS0wAOCCAAABgQAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==");
Assert.IsTrue(BitArrays.Equals(ref_, fp));
}
public void TestDecode_invalid()
{
PubchemFingerprinter.Decode("a");
}