frowns 0.9a review

Frowns is a chemoinformatics toolkit geared toward rapid development of chemistry related algorithms

License: Python License File size: 0K Developer: wc2so1

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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.

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