A chemist colleague of mine and I are working on creating
a set of cheminformatics tools. I have applied for a
project registration at rubyforge.org.
The project aims at providing a shell architecture for the
tools. The data-holding classes, parsers, compute-engines
and output formatters can all be developed independently.
A mapper class does the appropriate 'include’s of
functionality into the respective data-holding classes.
The first few computational tools have been developed, and
are being tested for chemical correctness.
The consumer code is mostly expected to be drivers that use
these as library code. However, a sample driver code shall
also be provided.
We are also working on a README to get the scientist user
I shall post an update once we make a release on rubyforge.