#649 Speed up of Murcko fragmenter

Needs_Review
closed
nobody
None
master
1
2013-06-20
2013-06-20
Rajarshi Guha
No

The current Murcko fragmenter takes a very long time (> 30 min) for a complex molecule (http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=16129878). This was due to its repeatedly processing duplicate fragments. The current patches fixes by skipping duplicate fragments and drops processing time to 90s or so

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Discussion

  • John May
    John May
    2013-06-20

    • status: open --> closed
     
  • John May
    John May
    2013-06-20

    duplicate