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/
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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)
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posted on 2011-05-04 21:46
周锐 阅读(359)
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