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).


  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: Data The table with pharmacophores to be aligned.

Output Ports

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

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Community Nodes > 3D-e-Chem > Pharmacophore

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