/// <summary>
/// Apply an aromaticity model to a molecule and set the aromatic flags
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static bool ApplyAromaticity(
IAtomContainer mol)
{
bool isAromatic = ApplyAromaticity(mol, ElectronDonation.cdk(), Cycles.cdkAromaticSet());
return(isAromatic);
}
public static void Main(string[] args)
{
{
#region
ElectronDonation model = ElectronDonation.CDKModel;
#endregion
}
}
/// <summary>
/// ApplyAromaticity
///
/// Mimics the CDKHuckelAromaticityDetector
/// Aromaticity aromaticity = new Aromaticity(ElectronDonation.cdk(), Cycles.cdkAromaticSet());
///
/// Mimics the DoubleBondAcceptingAromaticityDetector
/// Aromaticity aromaticity = new Aromaticity(ElectronDonation.cdkAllowingExocyclic(), Cycles.cdkAromaticSet());
///
/// A good model for writing SMILES
/// Aromaticity aromaticity = new Aromaticity(ElectronDonation.daylight(), Cycles.all());
///
/// A good model for writing MDL/Mol2
/// Aromaticity aromaticity = new Aromaticity(ElectronDonation.piBonds(), Cycles.all());
///
/// </summary>
/// <param name="mol"></param>
/// <param name="electronDonation"></param>
/// <param name="cycleFinder"></param>
/// <returns></returns>
public static bool ApplyAromaticity(
IAtomContainer mol,
ElectronDonation electronDonation,
CycleFinder cycleFinder)
{
Aromaticity aromaticity = new Aromaticity(electronDonation, cycleFinder);
try
{
bool isAromatic = aromaticity.apply(mol);
return(isAromatic);
}
catch (Exception e)
{
string msg = e.Message; // cycle computation was intractable
return(false);
}
}
