What this tool does

Unsupervised non-hierarchical clustering of molecular fingerprints, based on the Taylor-Butina algorithm, which guarantees that every cluster contains molecules which are within a distance cutoff of the central molecule. This tool is based on the chemfp project.

Input

• Example:

  -  fingerprints in FPS format
  
          #FPS1
          #num_bits=881
          #type=CACTVS-E_SCREEN/1.0 extended=2
          #software=CACTVS/unknown
          #source=/home/mohammed/galaxy-central/database/files/000/dataset_423.dat
          #date=2012-02-09T13:20:37
          07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701487e960cc0bed3248000580644626004101b4844805901b041c2e
          19511e45039b8b2926101609401b13e40800000000000100200000040080000010000002000000000000    55169009
          07ce04000000000000000000000000000080060000000c000000000000001a800f0000780008100000701087e960cc0bed3248000580644626004101b4844805901b041c2e
          19111e45039b8b2926105609401313e40800000000000100200000040080000010000002000000000000    55079807
          ........
  
  - Tanimoto threshold : 0.8 (between 0 and 1)
  

Output

• Example:

  0 true singletons
  =>
  
  0 false singletons
  =>
  
  1 clusters
  55091849 has 12 other members
  => 6499094 6485578 55079807 3153534 55102353 55091466 55091416 6485577 55169009 55091752 55091467 55168823