[ANN] Frowns Chemoinformatics system
Brian Kelley
bkelley@wi.mit.edu
Thu, 07 Feb 2002 09:51:30 -0600
Frowns is a chemoinformatics system written almost entirely in python.
This software reimplements some of the functionality of the Daylight
toolkits but it is not meant as a replacement. Daylight's code has
higher performance, commercial support, more users, more complete
testing, documentation, industry backing, and a cool set of people
working for them. Plus, you can run PyDaylight located at
http://www.dalkescientific.com/PyDaylight/ if you don't like the C API.
Given that, you may want to use FROWNS if you;
* are interested in the implementation details of chemical
information software
* want to teach same
* have ideas that can't be implemented in the Daylight toolkit (new
types of ring or aromaticity perception, support for different
operating systems and platforms, etc.)
* don't have the financial resources for the Daylight tools
* just plain can't stand the idea of non-free software
* have nothing better to do in your free time.
Frowns currently includes the following features
* Smiles parser
* Smarts substructure searching (using the bindings to VFLIB)
* 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
* Full source code
You can download the latest version of frowns at
http://staffa.wi.mit.edu/people/kelley/
Or you can just skim the tutorial at
http://staffa.wi.mit.edu/people/kelley/frowns.html
Brian Kelley
bkelley@wi.mit.edu
Whitehead Institute for Biomedical Research