public void test1()
{
string strQmol = "[H]/N=C(C)/N1CCCCC1"; //shows problem!
//string strQmol = "[H]/N=C(C)/N"; // still shows problem
//string strQmol = "[H]/N=C(C)/C"; // no problem
//string strQmol = "[H]/N=C(C)/C(C)(C)"; // no problem again
// string strLmol = "[H]/N=C(C)/N1CCCCC1CCC";
string strLmol = "N(C(=N([H])[H])c1cccc(C=CCN(C(=O)CCC(=O)OCC)c2ccc(OC3CCN(C(=N[H])C)CC3)c(C(F)(F)F)c2)c1)([H])[H]";
IndigoObject qmol = indigo.loadQueryMolecule(strQmol);
IndigoObject mol = indigo.loadMolecule(strLmol);
System.Diagnostics.Debug.WriteLine("QueryMol 1: " + qmol.smiles());
//qmol.clearCisTrans();
//
string problem = mol.checkAmbiguousH();
problem = mol.checkBadValence();
System.Diagnostics.Debug.WriteLine("QueryMol 2: " + qmol.smiles());
System.Diagnostics.Debug.WriteLine("Largermol is : " + mol.smiles());
IndigoObject matcher = indigo.substructureMatcher(mol);
indigo.setOption("embedding-uniqueness", "atoms");
foreach (IndigoObject m in matcher.iterateMatches(qmol))
{
System.Diagnostics.Debug.WriteLine(m.highlightedTarget().smiles());
}
}
/// <summary>
/// Returns whether the chemical structure contains a specified substructure.
/// </summary>
/// <param name="substructureQuery">The specified substructure to search for.</param>
/// <returns>True if this chemical structure contains the specified substructure.</returns>
public bool HasSubstructure(ChemicalStructure substructureQuery)
{
bool hasSubstructure = false;
using (Indigo indigo = new Indigo())
{
// Load inputs.
IndigoObject structure = CreateIndigoStructure(indigo);
IndigoObject substructure = indigo.loadQueryMolecule(substructureQuery.MolfileContents);
// Perform the match.
IndigoObject substructureMatcher = indigo.substructureMatcher(structure);
hasSubstructure = (substructureMatcher.match(substructure) != null);
// Dispose.
structure.Dispose();
substructure.Dispose();
substructureMatcher.Dispose();
}
return(hasSubstructure);
}
