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));
}
/// <summary>
/// Set the mode of SMARTS substructure selection
/// </summary>
/// <param name="mode">the mode</param>
public void SetMode(SubstructureSelectionMode mode)
{
// check arg
switch (mode)
{
case SubstructureSelectionMode.ExactSmarts:
case SubstructureSelectionMode.JCompoundMapper:
break;
default:
throw new ArgumentException("Invalid mode specified!");
}
this.mode = mode;
// re-gen atom expressions
int numAtoms = mol.Atoms.Count;
for (int atomIdx = 0; atomIdx < numAtoms; atomIdx++)
{
this.aexpr[atomIdx] = EncodeAtomExpr(atomIdx);
}
}
