/// <summary>
/// SmilesToAtomContainer
/// </summary>
/// <param name="smiles"></param>
/// <returns></returns>
public static IAtomContainer SmilesToAtomContainer(string smiles)
{
try
{
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder);
IAtomContainer mol = sp.parseSmiles(smiles); // may get "could not parse error" for some CorpIds, e.g.: 3401013, 3418008, 3428937
ConfigureAtomContainer(mol);
return(mol);
}
catch (Exception ex)
{
ParseSmilesErrorCount++;
LastParseSmilesError = ex.Message;
throw new Exception(ex.Message, ex);
}
}