public void TestGetCountFingerprint()
{
var printer = new AtomPairs2DFingerprinter();
var mol1 = parser.ParseSmiles("cccccccccc");
ICountFingerprint icfp = printer.GetCountFingerprint(mol1);
Assert.AreEqual(9, icfp.GetNumberOfPopulatedBins());
}
public void IgnoredAtom()
{
var printer = new AtomPairs2DFingerprinter();
var mol1 = parser.ParseSmiles("[Te]1cccc1");
var map = printer.GetRawFingerprint(mol1);
Assert.IsTrue(map.ContainsKey("1_C_C"));
Assert.IsTrue(map.ContainsKey("2_C_C"));
}
public CountFingerprintImpl(
AtomPairs2DFingerprinter parent,
IReadOnlyDictionary <string, int> raw,
List <string> keys)
{
this.parent = parent;
this.raw = raw;
this.keys = keys;
}
public void TestNullPointerExceptionInGetBitFingerprint()
{
var printer = new AtomPairs2DFingerprinter();
IAtomContainer chlorobenzene;
chlorobenzene = parser.ParseSmiles("Clc1ccccc1");
var bsfp1 = (BitSetFingerprint)printer.GetBitFingerprint(chlorobenzene);
chlorobenzene = parser.ParseSmiles("c1ccccc1Cl");
var bsfp2 = (BitSetFingerprint)printer.GetBitFingerprint(chlorobenzene);
}
public void TestHalogen()
{
var printer = new AtomPairs2DFingerprinter();
var mol1 = parser.ParseSmiles("Clc1ccccc1");
var map = printer.GetRawFingerprint(mol1);
Assert.IsTrue(map.ContainsKey("1_X_C"));
Assert.IsTrue(map.ContainsKey("1_Cl_C"));
Assert.IsTrue(map.ContainsKey("2_X_C"));
Assert.IsTrue(map.ContainsKey("2_Cl_C"));
Assert.IsTrue(map.ContainsKey("3_X_C"));
Assert.IsTrue(map.ContainsKey("3_Cl_C"));
Assert.IsTrue(map.ContainsKey("4_X_C"));
Assert.IsTrue(map.ContainsKey("4_Cl_C"));
}
public void TestFingerprint()
{
// We are going to test hexane. Hexane is a good test b/c it has 10 carbons.
// Since the max distance for this fingerprint is 10, the final C-C fingerprint slot
// at distance 10 should return false, while all the other C-C fingerprint slots
// should return true.
var printer = new AtomPairs2DFingerprinter();
var mol1 = parser.ParseSmiles("cccccccccc");
var bsfp = (BitSetFingerprint)printer.GetBitFingerprint(mol1);
Assert.AreEqual(9, bsfp.Cardinality);
Assert.AreEqual(true, bsfp[0]); //Distance 1
Assert.AreEqual(true, bsfp[78]); //Distance 2
Assert.AreEqual(true, bsfp[156]); //Distance 3
Assert.AreEqual(true, bsfp[234]); //Distance 4
Assert.AreEqual(true, bsfp[312]); //Distance 5
Assert.AreEqual(true, bsfp[390]); //Distance 6
Assert.AreEqual(true, bsfp[468]); //Distance 7
Assert.AreEqual(true, bsfp[546]); //Distance 8
Assert.AreEqual(true, bsfp[624]); //Distance 9
Assert.AreEqual(false, bsfp[702]); //Distance 10
}
public void TestGetRawFingerprint()
{
var printer = new AtomPairs2DFingerprinter();
}
public void TestChlorobenzene()
{
var printer = new AtomPairs2DFingerprinter();
var mol1 = parser.ParseSmiles("Clc1ccccc1");
var bsfp = (BitSetFingerprint)printer.GetBitFingerprint(mol1);
}