/// <summary>
/// Tries to parses text as SMILES, InChI, or MolBlock and returns RDKit ROMol.
/// </summary>
/// <param name="molIdent">Text expression of molecule like SMILES, InChI, or MolBlock.</param>
/// <returns>RDKit ROMol.</returns>
public static ROMol Parse(string molIdent)
{
if (molIdent == null)
{
throw new ArgumentNullException(nameof(molIdent));
}
var mol = MolecularCache.GetOrAdd(molIdent, a_ident =>
{
string notationType = null;
ROMol a_mol;
a_mol = RWMol.MolFromSmiles(molIdent);
if (a_mol != null)
{
notationType = "SMILES";
goto L_Found;
}
using (var rv = new ExtraInchiReturnValues())
{
a_mol = RDKFuncs.InchiToMol(molIdent, rv);
if (a_mol != null)
{
notationType = "InChI";
goto L_Found;
}
}
a_mol = RWMol.MolFromMolBlock(molIdent);
if (a_mol != null)
{
RDKFuncs.assignStereochemistryFrom3D(a_mol);
notationType = "MolBlock";
goto L_Found;
}
L_Found:
if (a_mol == null)
{
a_mol = nullMol;
}
else
{
if (notationType != null)
{
a_mol.setProp("source", notationType);
}
}
return(a_mol);
});
if (object.ReferenceEquals(mol, nullMol))
{
return(null);
}
return(mol);
}
public static string RDKit_InChI(string text, string options)
{
return(RDKit_CalcDesc(text, "RDKit_InChI", mol =>
{
using (var rv = new ExtraInchiReturnValues())
{
return RDKit.Chem.MolToInchi(mol, options, rv);
}
}));
}
public static string MolToInchi(ROMol mol, string options = "", ExtraInchiReturnValues ex = null)
{
return(RDKFuncs.MolToInchi(mol, ex ?? new ExtraInchiReturnValues(), options));
}
public static string MolBlockToInchi(string molblock, string options = "", ExtraInchiReturnValues ex = null)
{
return(RDKFuncs.MolBlockToInchi(molblock, ex ?? new ExtraInchiReturnValues(), options));
}
public static RWMol InchiToMol(string inchi, bool sanitize = true, bool removeHs = true, ExtraInchiReturnValues ex = null)
{
return(RDKFuncs.InchiToMol(inchi, ex ?? new ExtraInchiReturnValues(), sanitize, removeHs));
}
