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comments on Andrew Dalke's writings

Friday, June 27, 2008

molecular fingerprints

I wrote a set of essays on molecular fingerprints:


  1. Molecular fingerprints, background

  2. Generating molecular fingerprints with OpenBabel

  3. Computing Tanimoto scores, quickly

  4. Block Tanimoto calculations

  5. Faster block Tanimoto calculations

  6. HAKMEM 169 and other popcount implementations

  7. Testing the bitslice algorithm for popcount




Feel free to leave comments about them here.
Posted by Andrew Dalke at 1:13 PM 16 comments
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Blog Archive

  • ▼  2008 (4)
    • ►  November (1)
      • Open source != peer review
    • ►  August (1)
      • Python bug or not?
    • ▼  June (1)
      • molecular fingerprints
    • ►  March (1)
      • python4ply
  • ►  2007 (3)
    • ►  November (1)
      • OpenSMILES and aromaticity
    • ►  October (2)
      • OpenSMILES, molecular formulas and ANTLR
      • comments on Wide Finder

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Andrew Dalke
I am an American living in Göteborg, Sweden. I make my living writing software for computational chemistry and biology, usually in Python.
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