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've started using with RDKit for a few things, but it's slow going trying to
understand how it all fits together. That's after all why I started this
project. What that means is I'm hoping people here will contribute RDKit
solutions, or improve the ones that exist.
For that matter, if you have an idea for new coding tasks then go ahead and
add one. But do bear in mind that CTR is meant as a way to compare different
toolkits on the same task. RDKit has features like PubMed searching and machine
learning algorithms which no other toolkit has, so a task based on those
wouldn't be that useful to others.
On the other hand, if you wanted to elaborate on how to use RDKit-specific
features, I'm sure others would appreciated a writeup of it.
Cheers!
Andrew
da...@dalkescientific.com
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