/// <summary>
/// Returns the statistics for each feature
/// </summary>
/// <returns></returns>
public IEnumerable <FeatureStatistics> Statistics()
{
if (!this.HasMols)
{
return(new List <FeatureStatistics>());
}
return(MolDescriptor.GetFeatureNames().Select(f => new FeatureStatistics(this.FeatureValues(f))));
}
/// <summary>
/// Returns the names of all the available features
/// </summary>
public static string[] GetFeatureNames()
{
var descriptor = new MolDescriptor(new OBMol());
return(descriptor.Features
.Select(p => p.GetCustomAttributes(false).OfType <FeatureAttribute>().First().Name)
.Concat(descriptor.FragmentCounts.Keys).OrderBy(n => n)
.ToArray());
}
/// <summary>
/// Converts the molecular description collection to a Matrix object
/// </summary>
/// <returns></returns>
public Matrix ToMatrix()
{
if (!this.HasMols)
{
return(new Matrix(0, 0));
}
var features = MolDescriptor.GetFeatureNames().OrderBy(n => n);
var matrix = new Matrix(this.NumMols, features.Count());
var i = 0;
foreach (var descriptor in this.MolDescriptors)
{
var j = 0;
foreach (var feature in features)
{
matrix.Update(i, j, descriptor.FeatureValue(feature).Value);
j++;
}
i++;
}
return(matrix);
}
/// <summary>
/// Returns an array of feature value objects holding values for all features.
/// </summary>
/// <returns></returns>
public double[] ToArray()
{
return(MolDescriptor.GetFeatureNames().Select(n => this.FeatureValue(n).Value).ToArray());
}
/// <summary>
/// Number of features in a MolDescriptor instance
/// </summary>
public static int FeatureCount()
{
return(MolDescriptor.GetFeatureNames().Length);
}
