private static string Generate(string smi, SubstructureSelectionMode mode, int[] idxs)
{
var smipar = CDK.SmilesParser;
var mol = smipar.ParseSmiles(smi);
var subsmarts = new SmartsFragmentExtractor(mol);
subsmarts.SetMode(mode);
return(subsmarts.Generate(idxs));
}
static void Main()
{
#region
var smipar = new SmilesParser();
IAtomContainer mol = smipar.ParseSmiles("[nH]1ccc2c1cccc2");
var subsmarts = new SmartsFragmentExtractor(mol);
string smarts;
// smarts=[nH1v3X3+0][cH1v4X3+0][cH1v4X3+0][cH0v4X3+0]
// hits =1
smarts = subsmarts.Generate(new int[] { 0, 1, 3, 4 });
subsmarts.SetMode(SubstructureSelectionMode.JCompoundMapper);
// smarts=n(ccc(a)a)a
// hits = 0 - one of the 'a' atoms needs to match the nitrogen
smarts = subsmarts.Generate(new int[] { 0, 1, 3, 4 });
#endregion
}
