public static string RDKit_Smiles(string text,
object isomericSmiles = null, bool kekuleSmiles = false,
object rootedAtAtom = null, object canonical = null,
bool allBondsExplicit = false, bool allHsExplicit = false,
bool doRandom = false)
{
var _isomericSmiles = ExcelDnaUtility.ToBoolean(isomericSmiles, true);
var _rootedAtAtom = ExcelDnaUtility.ToInt32(rootedAtAtom, -1);
var _canonical = ExcelDnaUtility.ToBoolean(canonical, true);
if (_isomericSmiles &&
!kekuleSmiles &&
_rootedAtAtom == -1 &&
_canonical &&
!allBondsExplicit &&
!allHsExplicit &&
!doRandom)
{
return(RDKit_CalcDesc(text, "RDKit_Smiles", mol => RDKit.Chem.MolToSmiles(mol)));
}
{
ROMol mol;
if (kekuleSmiles)
{
var _mol = RWMol.MolFromSmiles(text);
RDKFuncs.Kekulize(_mol);
mol = _mol;
}
else
{
mol = Parse(text);
}
return(RDKit.Chem.MolToSmiles(mol, _isomericSmiles, kekuleSmiles, _rootedAtAtom, _canonical, allBondsExplicit, allHsExplicit, doRandom));
}
}
public static string RDKit_Smarts(string text, object isomericSmiles = null)
{
var _isomericSmiles = ExcelDnaUtility.ToBoolean(isomericSmiles, true);
if (_isomericSmiles)
{
return(RDKit_CalcDesc(text, "RDKit_Smarts", mol => RDKit.Chem.MolToSmarts(mol)));
}
return(RDKit.Chem.MolToSmarts(Parse(text), _isomericSmiles));
}
