public void GetCompoundExtraProperties_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Test Extra properties
var extraProperties = new List <string> {
"Complexity", "HeavyAtomCount"
};
// Act
var data = pc.GetCompoundProperties(3434, extraProperties);
// Debug output
Debug.WriteLine("--- Properties ---");
Debug.WriteLine(data.CID);
Debug.WriteLine(data.MolecularFormula);
Debug.WriteLine(data.MolecularWeight);
Debug.WriteLine(data.CanonicalSMILES);
// Extra properties
Debug.WriteLine("--- Extra Properties ---");
Debug.WriteLine(data.XLogP);
Debug.WriteLine(data.Complexity);
Debug.WriteLine(data.HeavyAtomCount);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.CID.ToString()));
}
public void GetCompoundByInchikey_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Act
var data = pc.GetCompoundByInchikey("BPGDAMSIGCZZLK-UHFFFAOYSA-N");
// Debug output
Debug.WriteLine(data.cid);
Debug.WriteLine(data.atoms);
Debug.WriteLine(data.count.heavy_atom);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.cid.ToString()));
}
public void GetCompoundByName_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Act
var data = pc.GetCompoundByName("Aspirin");
// Debug output
Debug.WriteLine(data.cid);
Debug.WriteLine(data.atoms);
Debug.WriteLine(data.count.heavy_atom);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.cid.ToString()));
}
public void GetCompoundDescription_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Act
var data = pc.GetCompoundDescription(1983);
// Debug output
Debug.WriteLine(data.CID);
Debug.WriteLine(data.Title);
Debug.WriteLine(data.DescriptionURL);
Debug.WriteLine(data.Description);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.Title.ToString()));
}
public void GetCompoundProperty_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Act
var data = pc.GetCompoundProperties(3434);
// Debug output
Debug.WriteLine("--- Properties ---");
Debug.WriteLine(data.CID);
Debug.WriteLine(data.MolecularFormula);
Debug.WriteLine(data.MolecularWeight);
Debug.WriteLine(data.CanonicalSMILES);
Debug.WriteLine(data.IsomericSMILES);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.CID.ToString()));
}
public void GetCompoundSynonymsBySmiles_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
// Act
var data = pc.GetCompoundSynonymsBySmiles("CCCC"); // Aspirin
// Debug output
Debug.WriteLine(data.CID);
foreach (string i in data.Synonym)
{
Debug.WriteLine(i);
}
Debug.WriteLine(data.Synonym);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.CID.ToString()));
}
public void ListCompoundProperties_Successful()
{
// Arrange
PubChemManager pc = new PubChemManager();
List <int> properties = new List <int>()
{
3434, 1212
};
// Act
var data = pc.ListCompoundProperties(properties);
// Debug output
Debug.WriteLine(data.Properties[0].CID);
Debug.WriteLine(data.Properties[0].IUPACName);
Debug.WriteLine(data.Properties[1].CID);
Debug.WriteLine(data.Properties[1].InChI);
// Assert
Assert.IsFalse(string.IsNullOrEmpty(data.Properties[0].CID.ToString()));
}
