/// <summary>
/// Calculates the Crippen SLogP VSA contributions from each atom
/// </summary>
/// <param name="mol"></param>
/// <returns></returns>
public static double[] CrippenSLogPVsaContributions(this OBMol mol, bool includeHydrogens)
{
var newMol = includeHydrogens ? mol.AddExplicitHydrogens() : mol;
var result = new List <double>();
foreach (var atom in newMol.Atoms())
{
var key = atom.GetCrippenKey();
if (!string.IsNullOrEmpty(key))
{
result.Add(CrippenConstants.GetLogP(key));
}
}
return(result.ToArray());
}
/// <summary>
/// Retrieves first relevant atom type based on SMARTS pattern that matches atom
/// </summary>
/// <param name="atom"></param>
/// <returns>Crippen Atom Type key if atom matches a pattern, otherwise empty string.</returns>
public static string GetCrippenKey(this OBAtom atom)
{
var element = atom.GetCrippenAtomType();
if (string.IsNullOrEmpty(element))
{
throw new Exception(string.Format("Crippen atom type could not be determined for {0}", atom.GetAtomicNum()));
}
var keys = CrippenConstants.CrippenContributions.Where(g => g.Key.Contains(element)).Select(g => g.Key);
foreach (var key in keys)
{
foreach (var pattern in CrippenConstants.GetSmarts(key))
{
if (atom.MatchesSMARTS(pattern))
{
return(key);
}
}
}
return(string.Empty);
}