| 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/
- 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