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Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry related algorithms.  It is written in almost 100% Python with a small portion written in C++.

Frowns is loosely based on the PyDaylight API that Andrew Dalke wrote to wrap the daylight C API.  In some cases programs written using PyDaylight will also work under Frowns with a few minor changes.  A good overview of PyDaylight is available at here.

A good place to look at what Smarts and Smiles are is at the daylight web site located at http://www.daylight.com/

Frowns Features
  • Smiles parser
  • Smarts substructure searching
  • SD file parser with SD field manipulations
  • Depiction for SD files with coordinates
  • Molecule Fingerprint generation
  • Several forms of Ring Detection available
  • Simple aromaticity perception
  • Everything's a graph (i.e. can form canonical strings from incomplete pieces of a molecule)
  • Full source code
  • Really bad depiction of arbitray molecules! (requires AT&T's GraphViz)



posted on 2011-05-04 21:46 周锐 阅读(363) 评论(0)  编辑  收藏 所属分类: ChemistryPython

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