frowns iconfrowns 0.9a

frowns is a chemoinformatics engine.
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.

Here are some key features of "frowns":

· 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)



Limitations:

· Recursive Smarts searches (coming soon!)
· Stereochemistry (this actually exists but Frowns' can't canonicalize stereochemistry yet)



Requirements:

· Python 2.2
· vflib

last updated on:
April 1st, 2005, 17:35 GMT
price:
FREE!
developed by:
wc2so1
license type:
Python License 
category:
ROOT \ Science and Engineering \ Chemistry

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