public void TestCheckAndCleanMolecule()
{
string fragmentMolSmiles = "C1=CC=CC=C1.C1=CC2=C(C=C1)C=CC=C2";
var sp = CDK.SmilesParser;
var molecule = sp.ParseSmiles(fragmentMolSmiles);
var expResult = sp.ParseSmiles("C1=CC2=C(C=C1)C=CC=C2");
IAtomContainer result = MoleculeSanityCheck.CheckAndCleanMolecule(molecule);
Assert.AreEqual(expResult.Bonds.Count, result.Bonds.Count);
}
public void TestFixAromaticity()
{
string rawMolSmiles = "C1=CC2=C(C=C1)C=CC=C2";
var sp = CDK.SmilesParser;
var mol = sp.ParseSmiles(rawMolSmiles);
MoleculeSanityCheck.CheckAndCleanMolecule(mol);
int count = 0;
foreach (var b in mol.Bonds)
{
if (b.IsAromatic && b.Order.Equals(BondOrder.Double))
{
count++;
}
}
Assert.AreEqual(5, count);
}
