/// <summary>
/// Find entry by atom entry summary
/// </summary>
/// <param name="title"></param>
/// <returns></returns>
public T FindInlineEntryBySummary(string title)
{
T entry = AtomUtil.FindInlineEntryBySummary(this, title);
if (entry == null)
{
return(default(T));
}
return(entry);
}
/// <summary>
/// Find entry by atom entry title
/// </summary>
/// <typeparam name="R">Feed Type passed here</typeparam>
/// <param name="title"></param>
/// <returns></returns>
public R GetEntry <R>(string title) where R : Executable
{
string repositoryUri = AtomUtil.FindEntryHref(this, title);
R obj = Client.Get <R>(repositoryUri, null);
if (obj == null)
{
return(default(R));
}
return(obj);
}
protected MacrocycleAnalysis(List <Atom> atoms, IEnumerable <Bond> bonds)
{
Atoms = atoms;
Bonds = bonds;
_guid = Guid.NewGuid();
//set special atoms
_cachedNeighbors = AtomUtil.BuildNeighborCache(Atoms, Bonds);
Alpha = Atoms.Where(IsAlpha).ToList();
Beta = Atoms.Where(s => Neighbors(s).Count == 2 && Neighbors(s).Count(IsAlpha) == 1).ToList();
N4Cavity = Atoms.Where(s => Neighbors(s).Where(IsAlpha).Count(n => DFSUtil.BackTrack(n, s, Neighbors, 5).Count == 5) == 2)
.ToList();
Meso = Atoms.Except(Alpha).Except(Beta).Except(N4Cavity).ToList();
}
public List <Atom> Neighbors(Atom a) => _cachedNeighbors != null ? _cachedNeighbors[a] : AtomUtil.Neighbors(a, Bonds).ToList();
