/// <summary>
/// Get the enum & text of the selected method
/// </summary>
/// <param name="simSearchType"></param>
/// <param name="simSearchTypeName"></param>
void GetSelectedMethod(out SimilaritySearchType simSearchType, out string simSearchTypeName)
{
simSearchType = SimilaritySearchType.Normal;
simSearchTypeName = "Normal";
if (Normal.Checked)
{
}
else if (Sub.Checked)
{
simSearchType = SimilaritySearchType.Sub;
simSearchTypeName = "Sub";
}
else if (Super.Checked)
{
simSearchType = SimilaritySearchType.Super;
simSearchTypeName = "Super";
}
else if (ECFP4.Checked)
{
simSearchType = SimilaritySearchType.ECFP4;
simSearchTypeName = "ECFP4";
}
}
/// <summary>
/// Calculate similarity score
/// </summary>
/// <param name="query"></param>
/// <param name="target"></param>
/// <returns></returns>
public double Molsim(
MoleculeMx query,
MoleculeMx target,
SimilaritySearchType type)
{
FingerprintType fpType = FingerprintType.Undefined;
if (type == SimilaritySearchType.Normal)
{
fpType = FingerprintType.MACCS;
}
else if (type == SimilaritySearchType.ECFP4)
{
fpType = FingerprintType.Circular;
}
else
{
throw new Exception("Similarity type not supported in this context: " + type);
}
bool newQuery = (QueryMol == null || QueryMol.PrimaryValue != query.PrimaryValue);
if (newQuery) // recalc query keys if query has changed
{
QueryMol = query.Clone();
QueryFingerprint = query.BuildBitSetFingerprint(fpType);
}
object targetFingerprint = target.BuildBitSetFingerprint(fpType);
double score = MoleculeMx.CalculateBitSetFingerprintSimilarity(QueryFingerprint, targetFingerprint);
return(score);
}