/// <summary>
/// Calculate Tanimoto similarity between two compounds
/// </summary>
/// <param name="fp1"></param>
/// <param name="rp2"></param>
/// <returns></returns>
double CalculateSimilarity(
CompoundStructureActivityData cd1,
CompoundStructureActivityData cd2)
{
int l1 = -1, l2 = -1;
if (cd1.BitsetFingerprint == null || cd2.BitsetFingerprint == null)
return 0;
if (Debug)
{
if ((cd1.Cid == "111" && cd2.Cid == "222") ||
(cd2.Cid == "222" && cd1.Cid == "111"))
{
DebugLog.Message("Before: " + cd1.Cid + ": " + String.Join(", ", CdkMolUtil.GetBitSet(cd1.BitsetFingerprint)));
DebugLog.Message("Before: " + cd2.Cid + ": " + String.Join(", ", CdkMolUtil.GetBitSet(cd2.BitsetFingerprint)));
}
}
double sim = MoleculeMx.CalculateBitSetFingerprintSimilarity(cd1.BitsetFingerprint, cd2.BitsetFingerprint);
if (Debug)
{
if ((cd1.Cid == "111" && cd2.Cid == "222") ||
(cd2.Cid == "222" && cd1.Cid == "111"))
{
DebugLog.Message(cd1.Cid + ": " + String.Join(", ", CdkMolUtil.GetBitSet(cd1.BitsetFingerprint)));
DebugLog.Message(cd2.Cid + ": " + String.Join(", ", CdkMolUtil.GetBitSet(cd2.BitsetFingerprint)));
DebugLog.Message(cd1.Cid + ", " + cd2.Cid + " Similarity: " + sim);
}
}
return sim;
}