Hi all,
I've started a new project called "Chemistry Toolkit Rosetta", or "CTR" for
short.
http://ctr.wikia.com/
It's a collection of software problems related to cheminformatics, with
implementations in different languages and with different toolkits. Right now
most of them are in Python, mostly because that's what the contributors know
best. Most of them have solutions with the OpenEye libraries since that's what
I know best, but there are some with solutions in OEChem/Pybel, RDKit, and CDK.
With your contribution there can be even more.
The idea comes from the Rosetta Code project, and is meant as a place to
compare how the different toolkits handle a problem. If you know how one
toolkit works then this could be a start for understanding how a different
toolkit works. Or perhaps you have to choose a toolkit and want some details on
how they compare code-wise. Or perhaps you're writing the next generation
cheminformatics API and you want to makes sure it's more elegant (for various
definitions of elegant) than what exists.
I don't have much OpenBabel experience, and tend to shy away from developing
in C++ unless someone is paying me. Feel free to contribute or comment on
solutions.
For that matter, if you have an idea for new coding tasks then go ahead and
add one. But do bear in mind that it's meant as a way to compare different
toolkits on the same task. No other package supports as many formats as
OpenBabel, so stressing those capabilities just wouldn't be fair.
Cheers!
Andrew
da...@dalkescientific.com
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