public void ParseTest()
{
Assert.IsNotNull(RDKitMol.Parse("C"));
const string InvalidValue = "qwertyuop";
Assert.IsNull(RDKitMol.Parse(InvalidValue));
}
public static object RDKit_HasSubstructMatch(
[ExcelArgument(Description = "SMILES to match.")]
string smiles,
[ExcelArgument(Description = "SMARTS of substructure.")]
string smarts)
{
var key = new Tuple <string, string>(smiles, smarts);
var result = HasSubstructMatchCache.GetOrAdd(key, tuple =>
{
string a_smiles = tuple.Item1;
string a_smarts = tuple.Item2;
var mol = RDKitMol.Parse(a_smiles);
if (mol == null)
{
return(null);
}
var query = RDKitSmarts.Parse(a_smarts);
if (query == null)
{
return(null);
}
return(mol.HasSubstructMatch(query));
});
return(result);
}
public static string RDKit_RunReactionSmiles(string rxnIdent, string reactantsIdent)
{
var key = new Tuple <string, string>(rxnIdent, reactantsIdent);
var result = RunReactionCache.GetOrAdd(key, tuple =>
{
var a_rxnIdent = tuple.Item1;
var a_reactantsIdent = tuple.Item2;
try
{
var rxn = RDKitChemicalReaction.Parse(a_rxnIdent);
var mols = new List <ROMol>();
foreach (var reactant_smiles in a_reactantsIdent.Split('.'))
{
var mol = RDKitMol.Parse(reactant_smiles);
if (mol == null)
{
return(null);
}
mol = mol.AddHs();
mols.Add(mol);
}
if (rxn.getNumReactantTemplates() != mols.Count)
{
return(null);
}
var reactants = new ROMol_Vect(mols);
var products_candidate_list = rxn.runReactants(reactants);
if (products_candidate_list.Count == 0)
{
return(null);
}
return(string.Join(".", products_candidate_list.First().Select(mol => Chem.MolToSmiles(Chem.RemoveHs(mol)))));
}
catch (Exception ex)
{
return(ex.Message);
}
});
return(result);
}
public static string RDKit_StripMol(string smiles)
{
var stripped = Chem.StaticSaltRemover.StripMol(RDKitMol.Parse(smiles));
return(Chem.MolToSmiles(stripped));
}
