Align pharmacophores

Align the query pharmacophores to the reference pharmacophore. This node computes the aligned query pharmacophore, the transformation matrix and Root-mean-square deviation (RMSD).

Algorithm:

1. Find pairs probe and reference points that are same type and are not too far apart.
2. Find biggest clique of pairs, using BronKerbosch clique detection algorithm .
3. Calculate optimal translation and rotation using Kabsch algorithm for all the found cliques.
4. Calculate RMSD and aligned pharmacophore based on points in each clique.

Input ports

1. Type: Table
   Query pharmacophores
   The table with pharmacophores to be aligned.

Output ports

1. Type: Table
   Aligned pharmacophores
   Aligned pharmacophores with transformation matrix, RMSD, clique index and size of clique.